(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one

C18H16O6 — CID 162679170

IUPAC(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccc(O)c(O)c3C2=O)cc1OC
InChIInChI=1S/C18H16O6/c1-22-13-5-3-10(8-15(13)23-2)7-11-9-24-14-6-4-12(19)18(21)16(14)17(11)20/h3-8,19,21H,9H2,1-2H3/b11-7+
InChIKeyKAMJJDVSIGHGSY-YRNVUSSQSA-N
MW328.32 g/mol
LogP2.77
Rot. Bonds3

About (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one

(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one (PubChem CID 162679170) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one
PubChem CID162679170
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one
SMILESCOc1ccc(/C=C2\COc3ccc(O)c(O)c3C2=O)cc1OC
InChIInChI=1S/C18H16O6/c1-22-13-5-3-10(8-15(13)23-2)7-11-9-24-14-6-4-12(19)18(21)16(14)17(11)20/h3-8,19,21H,9H2,1-2H3/b11-7+
InChIKeyKAMJJDVSIGHGSY-YRNVUSSQSA-N
XLogP2.77
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(3-fluoro-4-hydroxyphenyl)methylidene]-5,6,7-trimethoxychromen-4-one
CID 118908232
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxychromen-4-one
CID 6857791
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 24662437
(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one
CID 122182397
(3E)-5,6-dihydroxy-3-[(3-nitrophenyl)methylidene]chromen-4-one
CID 162395967
(3E)-3-[(4-ethoxy-3-methoxyphenyl)methylidene]-5,7-dimethylchromen-4-one
CID 60583195
(3E)-3-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5,7-dimethylchromen-4-one
CID 60583292
(3E)-3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylidene]chromen-4-one
CID 8861986
[(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate
CID 73212812
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5H-1,5-benzoxazepin-4-one
CID 25242106
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4,5-dimethoxy-1-benzofuran-3-one
CID 10382733
(3E)-7-ethoxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one
CID 24987392

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one?
The IUPAC name of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one (CID 162679170) is (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one.
What is the SMILES notation for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one?
The canonical SMILES for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one is COc1ccc(/C=C2\COc3ccc(O)c(O)c3C2=O)cc1OC.
What is the InChIKey of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one?
The InChIKey is KAMJJDVSIGHGSY-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H16O6/c1-22-13-5-3-10(8-15(13)23-2)7-11-9-24-14-6-4-12(19)18(21)16(14)17(11)20/h3-8,19,21H,9H2,1-2H3/b11-7+.
What are the key properties of (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one?
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one has a molecular weight of 328.32 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one is sourced from PubChem (CID 162679170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).