[(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate

C18H14O7 — CID 73212812

IUPAC[(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate
SMILESCC(=O)Oc1cc(O)cc2c1C(=O)/C(=C/c1ccc(O)c(O)c1)CO2
InChIInChI=1S/C18H14O7/c1-9(19)25-16-7-12(20)6-15-17(16)18(23)11(8-24-15)4-10-2-3-13(21)14(22)5-10/h2-7,20-22H,8H2,1H3/b11-4+
InChIKeyDBQSMZBWTHHICO-NYYWCZLTSA-N
MW342.30 g/mol
LogP2.39
Rot. Bonds2

About [(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate

[(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate (PubChem CID 73212812) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is [(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate.

Molecular Properties

Compound Name[(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate
PubChem CID73212812
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Name[(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate
SMILESCC(=O)Oc1cc(O)cc2c1C(=O)/C(=C/c1ccc(O)c(O)c1)CO2
InChIInChI=1S/C18H14O7/c1-9(19)25-16-7-12(20)6-15-17(16)18(23)11(8-24-15)4-10-2-3-13(21)14(22)5-10/h2-7,20-22H,8H2,1H3/b11-4+
InChIKeyDBQSMZBWTHHICO-NYYWCZLTSA-N
XLogP2.39
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.39
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate?
The IUPAC name of [(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate (CID 73212812) is [(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate.
What is the SMILES notation for [(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate?
The canonical SMILES for [(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate is CC(=O)Oc1cc(O)cc2c1C(=O)/C(=C/c1ccc(O)c(O)c1)CO2.
What is the InChIKey of [(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate?
The InChIKey is DBQSMZBWTHHICO-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H14O7/c1-9(19)25-16-7-12(20)6-15-17(16)18(23)11(8-24-15)4-10-2-3-13(21)14(22)5-10/h2-7,20-22H,8H2,1H3/b11-4+.
What are the key properties of [(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate?
[(3E)-3-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-4-oxochromen-5-yl] acetate has a molecular weight of 342.30 g/mol, XLogP of 2.39, 2 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]-7-hydroxy-4-oxochromen-5-yl] acetate is sourced from PubChem (CID 73212812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).