(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one

C18H16O5 — CID 24662437

IUPAC(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)c(O)c1)CO2
InChIInChI=1S/C18H16O5/c1-21-13-4-6-16-14(9-13)18(20)12(10-23-16)7-11-3-5-17(22-2)15(19)8-11/h3-9,19H,10H2,1-2H3/b12-7+
InChIKeyRZUHMQILPWNWGX-KPKJPENVSA-N
MW312.32 g/mol
LogP3.07
Rot. Bonds3

About (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one

(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one (PubChem CID 24662437) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
PubChem CID24662437
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)c(O)c1)CO2
InChIInChI=1S/C18H16O5/c1-21-13-4-6-16-14(9-13)18(20)12(10-23-16)7-11-3-5-17(22-2)15(19)8-11/h3-9,19H,10H2,1-2H3/b12-7+
InChIKeyRZUHMQILPWNWGX-KPKJPENVSA-N
XLogP3.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-6-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6449188
(3E)-7-ethoxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one
CID 24987392
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxychromen-4-one
CID 6857791
(3E)-6-methoxy-3-[(4-methylsulfanylphenyl)methylidene]chromen-4-one
CID 24662432
(3E)-3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 31762948
3-[(4-ethoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 74618182
(3Z)-3-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-6-methoxychromen-4-one
CID 47021523
(4Z)-7-fluoro-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-2,3-dihydro-1-benzoxepin-5-one
CID 94189241
(3Z)-7-methoxy-3-[(4-methoxyphenyl)methylidene]chromen-4-one
CID 6444482
(3E)-6-bromo-3-[(3-fluoro-4-methoxyphenyl)methylidene]chromen-4-one
CID 31247389
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one
CID 162679170
(3E)-6-methoxy-3-[(1-phenylpyrazol-4-yl)methylidene]chromen-4-one
CID 31765869

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one?
The IUPAC name of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one (CID 24662437) is (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one.
What is the SMILES notation for (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one?
The canonical SMILES for (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one is COc1ccc2c(c1)C(=O)/C(=C/c1ccc(OC)c(O)c1)CO2.
What is the InChIKey of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one?
The InChIKey is RZUHMQILPWNWGX-KPKJPENVSA-N. The full InChI is InChI=1S/C18H16O5/c1-21-13-4-6-16-14(9-13)18(20)12(10-23-16)7-11-3-5-17(22-2)15(19)8-11/h3-9,19H,10H2,1-2H3/b12-7+.
What are the key properties of (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one?
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one has a molecular weight of 312.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one is sourced from PubChem (CID 24662437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).