(E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid

C26H20O6 — CID 118737782

IUPAC(E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCOc1cccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)c1
InChIInChI=1S/C26H20O6/c1-31-20-4-2-3-18(14-20)25-22(21-11-10-19(27)15-23(21)32-26(25)30)13-17-7-5-16(6-8-17)9-12-24(28)29/h2-12,14-15,27H,13H2,1H3,(H,28,29)/b12-9+
InChIKeyYSRBGDXECCKJDL-FMIVXFBMSA-N
MW428.44 g/mol
LogP4.86
Rot. Bonds6

About (E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 118737782) has the molecular formula C26H20O6 and a molecular weight of 428.44 g/mol. Its IUPAC name is (E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID118737782
Molecular FormulaC26H20O6
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Name(E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCOc1cccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)c1
InChIInChI=1S/C26H20O6/c1-31-20-4-2-3-18(14-20)25-22(21-11-10-19(27)15-23(21)32-26(25)30)13-17-7-5-16(6-8-17)9-12-24(28)29/h2-12,14-15,27H,13H2,1H3,(H,28,29)/b12-9+
InChIKeyYSRBGDXECCKJDL-FMIVXFBMSA-N
XLogP4.86
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 46916593
(E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 139356947
tert-butyl 3-[4-[(7-methoxy-2-oxo-3-phenylchromen-4-yl)methyl]phenyl]prop-2-enoate
CID 75253349
3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 75253392
(E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 118737792
7-hydroxy-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-phenylchromen-2-one
CID 10182867
(E)-3-[4-[[5-fluoro-3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 118737797
7-methoxy-3-phenyl-4-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]chromen-2-one
CID 15547179
3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20987008
(E)-3-[4-[(2,5-dimethoxy-3,4,6-trimethylphenyl)methyl]phenyl]prop-2-enoic acid
CID 10617123
(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid
CID 118737796
7-hydroxy-3-(4-methylphenyl)-4-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]chromen-2-one
CID 18721853

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (CID 118737782) is (E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is COc1cccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)c1.
What is the InChIKey of (E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is YSRBGDXECCKJDL-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H20O6/c1-31-20-4-2-3-18(14-20)25-22(21-11-10-19(27)15-23(21)32-26(25)30)13-17-7-5-16(6-8-17)9-12-24(28)29/h2-12,14-15,27H,13H2,1H3,(H,28,29)/b12-9+.
What are the key properties of (E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 428.44 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118737782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).