(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one

C18H16O7 — CID 122182397

IUPAC(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one
SMILESCOc1cc(O)c2c(c1OC)OC/C(=C\c1ccc(O)c(O)c1)C2=O
InChIInChI=1S/C18H16O7/c1-23-14-7-13(21)15-16(22)10(8-25-18(15)17(14)24-2)5-9-3-4-11(19)12(20)6-9/h3-7,19-21H,8H2,1-2H3/b10-5+
InChIKeyTXCALKWMXKVGOY-BJMVGYQFSA-N
MW344.32 g/mol
LogP2.48
Rot. Bonds3

About (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one

(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one (PubChem CID 122182397) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one.

Molecular Properties

Compound Name(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one
PubChem CID122182397
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one
SMILESCOc1cc(O)c2c(c1OC)OC/C(=C\c1ccc(O)c(O)c1)C2=O
InChIInChI=1S/C18H16O7/c1-23-14-7-13(21)15-16(22)10(8-25-18(15)17(14)24-2)5-9-3-4-11(19)12(20)6-9/h3-7,19-21H,8H2,1-2H3/b10-5+
InChIKeyTXCALKWMXKVGOY-BJMVGYQFSA-N
XLogP2.48
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
(3E)-3-[(3,4-dimethoxyphenyl)methylidene]-5,6-dihydroxychromen-4-one
CID 162679170
[(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate
CID 73212812
(3E,5E)-3,5-bis[(3,4-dihydroxyphenyl)methylidene]oxan-4-one
CID 6474889
(2E,6E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-6-[(3,4,5-trimethoxyphenyl)methylidene]cyclohexan-1-one
CID 127035000
(3E)-3-[(3-hydroxy-4-methoxyphenyl)methylidene]-6-methoxychromen-4-one
CID 24662437
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
3,5-bis[(4-hydroxy-3-methoxyphenyl)methylidene]piperidin-4-one
CID 72983742
(6E)-2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 969490
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942
(3E)-7-ethoxy-3-[(3-hydroxy-4-methoxyphenyl)methylidene]chromen-4-one
CID 24987392
3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one
CID 3533447

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one?
The IUPAC name of (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one (CID 122182397) is (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one.
What is the SMILES notation for (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one?
The canonical SMILES for (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one is COc1cc(O)c2c(c1OC)OC/C(=C\c1ccc(O)c(O)c1)C2=O.
What is the InChIKey of (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one?
The InChIKey is TXCALKWMXKVGOY-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H16O7/c1-23-14-7-13(21)15-16(22)10(8-25-18(15)17(14)24-2)5-9-3-4-11(19)12(20)6-9/h3-7,19-21H,8H2,1-2H3/b10-5+.
What are the key properties of (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one?
(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one has a molecular weight of 344.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,4-dihydroxyphenyl)methylidene]-5-hydroxy-7,8-dimethoxychromen-4-one is sourced from PubChem (CID 122182397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).