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

C26H20O6 — CID 46916643

IUPAC(E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C26H20O6/c1-31-20-10-7-18(8-11-20)25-22(21-12-9-19(27)15-23(21)32-26(25)30)14-17-4-2-16(3-5-17)6-13-24(28)29/h2-13,15,27H,14H2,1H3,(H,28,29)/b13-6+
InChIKeyQHSSXUGHNFMAEJ-AWNIVKPZSA-N
MW428.44 g/mol
LogP4.86
Rot. Bonds6

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

(E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 46916643) has the molecular formula C26H20O6 and a molecular weight of 428.44 g/mol. Its IUPAC name is (E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID46916643
Molecular FormulaC26H20O6
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Name(E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1
InChIInChI=1S/C26H20O6/c1-31-20-10-7-18(8-11-20)25-22(21-12-9-19(27)15-23(21)32-26(25)30)14-17-4-2-16(3-5-17)6-13-24(28)29/h2-13,15,27H,14H2,1H3,(H,28,29)/b13-6+
InChIKeyQHSSXUGHNFMAEJ-AWNIVKPZSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (CID 46916643) is (E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is COc1ccc(-c2c(Cc3ccc(/C=C/C(=O)O)cc3)c3ccc(O)cc3oc2=O)cc1.
What is the InChIKey of (E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
The InChIKey is QHSSXUGHNFMAEJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C26H20O6/c1-31-20-10-7-18(8-11-20)25-22(21-12-9-19(27)15-23(21)32-26(25)30)14-17-4-2-16(3-5-17)6-13-24(28)29/h2-13,15,27H,14H2,1H3,(H,28,29)/b13-6+.
What are the key properties of (E)-3-[4-[[7-hydroxy-3-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[7-hydroxy-3-(4-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-(4-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 46916643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).