English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

Q97

Summary

Name:	4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol
Formula:	C24 H24 O3
Formal charge:	0
Formula weight:	360.446 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4,4'-[(1Z)-1-(4-ethoxyphenyl)but-1-ene-1,2-diyl]diphenol
OpenEye OEToolkits	1.7.0	4-[(Z)-1-(4-ethoxyphenyl)-1-(4-hydroxyphenyl)but-1-en-2-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(\c3ccc(O)cc3)CC)CC
SMILES_CANONICAL	CACTVS	3.370	CCOc1ccc(cc1)C(=C(/CC)c2ccc(O)cc2)/c3ccc(O)cc3
SMILES	CACTVS	3.370	CCOc1ccc(cc1)C(=C(CC)c2ccc(O)cc2)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCC)/c3ccc(cc3)O
SMILES	OpenEye OEToolkits	1.7.0	CCC(=C(c1ccc(cc1)O)c2ccc(cc2)OCC)c3ccc(cc3)O
InChI	InChI	1.03	InChI=1S/C24H24O3/c1-3-23(17-5-11-20(25)12-6-17)24(18-7-13-21(26)14-8-18)19-9-15-22(16-10-19)27-4-2/h5-16,25-26H,3-4H2,1-2H3/b24-23-
InChIKey	InChI	1.03	ARCUKWDDBMOVTN-VHXPQNKSSA-N

224931

PDB entries from 2024-09-11

PDB statistics

PDBj update info

Contact PDBj

numon