6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one

C24H24O5 — CID 74977395

IUPAC6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one
SMILESCCCC(=O)c1c(O)c(C=CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O
InChIInChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(26)29-24)15-9-6-5-7-10-15/h5-7,9-14,27-28H,4,8H2,1-3H3
InChIKeyKWRJWFYBGIXCHJ-UHFFFAOYSA-N
MW392.45 g/mol
LogP5.52
Rot. Bonds6

About 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one

6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one (PubChem CID 74977395) has the molecular formula C24H24O5 and a molecular weight of 392.45 g/mol. Its IUPAC name is 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one
PubChem CID74977395
Molecular FormulaC24H24O5
Molecular Weight392.45 g/mol
Exact Mass392.16
IUPAC Name6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one
SMILESCCCC(=O)c1c(O)c(C=CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O
InChIInChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(26)29-24)15-9-6-5-7-10-15/h5-7,9-14,27-28H,4,8H2,1-3H3
InChIKeyKWRJWFYBGIXCHJ-UHFFFAOYSA-N
XLogP5.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.45
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(2-methylbutanoyl)-4-phenylfuro[2,3-h]chromen-2-one
CID 10454802
5-hydroxy-8-(2-hydroxypropan-2-yl)-6-(4-methylpentanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 163039467
5,7-dihydroxy-8-(3-methylbutanoyl)-4-phenylchromen-2-one
CID 6483316
5,7-dihydroxy-4-phenyl-6,8-bis(prop-2-enyl)chromen-2-one
CID 71463561
8-(2,3-dihydroxy-3-methylbutyl)-5,7-dihydroxy-6-(2-methylbutanoyl)-4-phenylchromen-2-one
CID 11037550
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-(2-methylpropanoyl)-4-phenylchromen-2-one
CID 163010206
(9S)-5,9-dihydroxy-8-(2-hydroxypropan-2-yl)-6-(3-methylbutanoyl)-4-phenyl-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 132584945
2-[(5-hydroxy-7-methyl-2-oxo-4-phenylchromen-6-yl)methylamino]pentanoic acid
CID 6229226
(12R,16S)-8-hydroxy-13,13-dimethyl-9-[(2S)-2-methylbutanoyl]-6-phenyl-3,11,14,15-tetraoxatetracyclo[8.6.0.02,7.012,16]hexadeca-1,5,7,9-tetraen-4-one
CID 162901736
6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394427
5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 11167365
[(2S)-4-(5-hydroxy-8,8-dimethyl-2-oxo-4-phenylpyrano[2,3-h]chromen-6-yl)-2-methyl-4-oxobutyl] (E)-3-phenylprop-2-enoate
CID 163081181

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one?
The IUPAC name of 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one (CID 74977395) is 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one.
What is the SMILES notation for 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one?
The canonical SMILES for 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one is CCCC(=O)c1c(O)c(C=CC(C)C)c2oc(=O)cc(-c3ccccc3)c2c1O.
What is the InChIKey of 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one?
The InChIKey is KWRJWFYBGIXCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O5/c1-4-8-18(25)21-22(27)16(12-11-14(2)3)24-20(23(21)28)17(13-19(26)29-24)15-9-6-5-7-10-15/h5-7,9-14,27-28H,4,8H2,1-3H3.
What are the key properties of 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one?
6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one has a molecular weight of 392.45 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one is sourced from PubChem (CID 74977395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).