68549819 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 5 6 11 33 20 34 20 7 9 8 21 22 10 15 12 13 11 23 14 24 14 16 25 17 26 27 19 28 18 29 18 30 31 20 32 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 15 7 28 19 32 20 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 5.4641 7.1962 8.9282 7.1962 6.3301 4.5981 7.1962 3.732 6.3301 8.0622 7.1962 3.732 2.866 8.0622 7.1962 2.866 2 2 8.0622 8.0622 4.1996 4.9966 5.7932 8.5991 4.269 2.866 8.5991 6.6592 2.866 1.4631 1.4631 8.5991 7.7331 8.9282 -0.155 -3.155 2.845 2.845 -0.655 -0.655 -0.155 -0.155 -1.655 -0.655 -2.155 0.845 -0.655 -1.655 0.845 1.345 -0.155 0.845 1.345 2.345 -1.13 -1.13 -1.965 -0.345 1.155 -1.275 -1.965 1.155 1.965 -0.465 1.155 1.035 -3.465 3.465 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 8 8 9 10 11 12 13 16 17 7 9 10 12 13 11 14 14 16 17 18 18 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 333 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0783800000000000000000000000000000000000000306000000000000000014000001A00000800000C04A09802300E80000600880220D208000208002020000888000608C80C272286311A827820A5C01508B98780E02C0E20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-benzyloxy-4-hydroxy-phenyl)prop-2-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-hydroxy-2-phenylmethoxyphenyl)-2-propenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>E</I>)-3-(4-hydroxy-2-phenylmethoxyphenyl)prop-2-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-hydroxy-2-phenylmethoxyphenyl)prop-2-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(4-oxidanyl-2-phenylmethoxy-phenyl)prop-2-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (E)-3-(2-benzoxy-4-hydroxy-phenyl)acrylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H14O4/c17-14-8-6-13(7-9-16(18)19)15(10-14)20-11-12-4-2-1-3-5-12/h1-10,17H,11H2,(H,18,19)/b9-7+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RXELQLWJXGJMBJ-VQHVLOKHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.08920892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H14O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.28 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC2=C(C=CC(=C2)O)C=CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC=C(C=C1)COC2=C(C=CC(=C2)O)/C=C/C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 270.08920892 20 0 0 0 1 1 0 0 1 -1