4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one

C19H14O5 — CID 90672193

IUPAC4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one
SMILESCC(=O)/C=C(\c1ccccc1)c1c(O)c2cc(O)ccc2oc1=O
InChIInChI=1S/C19H14O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-10,21-22H,1H3/b14-9+
InChIKeyXFLQEOQXVYFJEM-NTEUORMPSA-N
MW322.32 g/mol
LogP3.22
Rot. Bonds3

About 4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one

4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one (PubChem CID 90672193) has the molecular formula C19H14O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is 4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one.

Molecular Properties

Compound Name4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one
PubChem CID90672193
Molecular FormulaC19H14O5
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Name4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one
SMILESCC(=O)/C=C(\c1ccccc1)c1c(O)c2cc(O)ccc2oc1=O
InChIInChI=1S/C19H14O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-10,21-22H,1H3/b14-9+
InChIKeyXFLQEOQXVYFJEM-NTEUORMPSA-N
XLogP3.22
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.22
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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Related Compounds

3-benzoyl-4-hydroxychromen-2-one
CID 135407308
2-methoxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-4-one
CID 102001628
4,4-diphenylbut-3-en-2-one;hydrazine
CID 158754130
4,4-diphenylbut-3-en-2-one;ethane;propan-2-one
CID 91332557
4,7-dihydroxy-2-oxochromene-3-carboxamide
CID 54698717
4-hydroxy-3-(4-methylpent-4-enoyl)chromen-2-one
CID 153315843
6-fluoro-4-hydroxy-3-(2-methylpropanoyl)chromen-2-one
CID 153315855
3-(benzenecarboximidoyl)-4-hydroxychromen-2-one
CID 136744642
6-hydroxy-4-methyl-3-[(4R)-4-phenylazepane-1-carbonyl]chromen-2-one
CID 99707180
sodium (Z)-3-oxo-1-phenylbut-1-en-1-olate
CID 23681715
4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299735
3,4-dihydroxy-6-phenylchromen-2-one
CID 54690428

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one?
The IUPAC name of 4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one (CID 90672193) is 4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one.
What is the SMILES notation for 4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one?
The canonical SMILES for 4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one is CC(=O)/C=C(\c1ccccc1)c1c(O)c2cc(O)ccc2oc1=O.
What is the InChIKey of 4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one?
The InChIKey is XFLQEOQXVYFJEM-NTEUORMPSA-N. The full InChI is InChI=1S/C19H14O5/c1-11(20)9-14(12-5-3-2-4-6-12)17-18(22)15-10-13(21)7-8-16(15)24-19(17)23/h2-10,21-22H,1H3/b14-9+.
What are the key properties of 4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one?
4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one has a molecular weight of 322.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one is sourced from PubChem (CID 90672193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).