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

C25H18O6 — CID 46916593

IUPAC(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C25H18O6/c26-18-8-6-17(7-9-18)24-21(20-11-10-19(27)14-22(20)31-25(24)30)13-16-3-1-15(2-4-16)5-12-23(28)29/h1-12,14,26-27H,13H2,(H,28,29)/b12-5+
InChIKeyCFEYQKRTRNPKOO-LFYBBSHMSA-N
MW414.41 g/mol
LogP4.56
Rot. Bonds5

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

(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 46916593) has the molecular formula C25H18O6 and a molecular weight of 414.41 g/mol. Its IUPAC name is (E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID46916593
Molecular FormulaC25H18O6
Molecular Weight414.41 g/mol
Exact Mass414.11
IUPAC Name(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C25H18O6/c26-18-8-6-17(7-9-18)24-21(20-11-10-19(27)14-22(20)31-25(24)30)13-16-3-1-15(2-4-16)5-12-23(28)29/h1-12,14,26-27H,13H2,(H,28,29)/b12-5+
InChIKeyCFEYQKRTRNPKOO-LFYBBSHMSA-N
XLogP4.56
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 54.56
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (CID 46916593) is (E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is CFEYQKRTRNPKOO-LFYBBSHMSA-N. The full InChI is InChI=1S/C25H18O6/c26-18-8-6-17(7-9-18)24-21(20-11-10-19(27)14-22(20)31-25(24)30)13-16-3-1-15(2-4-16)5-12-23(28)29/h1-12,14,26-27H,13H2,(H,28,29)/b12-5+.
What are the key properties of (E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 414.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46916593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).