2QO
概要
表記: | (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid |
別名: | (E)-3-(3'-allyl-6-hydroxy-[1,1'-biphenyl]-3-yl)acrylic acid |
組成式: | C18 H16 O3 |
電荷: | 0 |
化学式量: | 280.318 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | (2E)-3-[6-hydroxy-3'-(prop-2-en-1-yl)biphenyl-3-yl]prop-2-enoic acid |
OpenEye OEToolkits | 1.7.6 | (E)-3-[4-oxidanyl-3-(3-prop-2-enylphenyl)phenyl]prop-2-enoic acid |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C(O)\C=C\c2ccc(O)c(c1cc(ccc1)C\C=C)c2 |
InChI | InChI | 1.03 | InChI=1S/C18H16O3/c1-2-4-13-5-3-6-15(11-13)16-12-14(7-9-17(16)19)8-10-18(20)21/h2-3,5-12,19H,1,4H2,(H,20,21)/b10-8+ |
InChIKey | InChI | 1.03 | RHYATHLMUIVCPK-CSKARUKUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)/C=C/c1ccc(O)c(c1)c2cccc(CC=C)c2 |
SMILES | CACTVS | 3.385 | OC(=O)C=Cc1ccc(O)c(c1)c2cccc(CC=C)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C=CCc1cccc(c1)c2cc(ccc2O)/C=C/C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.6 | C=CCc1cccc(c1)c2cc(ccc2O)C=CC(=O)O |