6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one

C24H24O4 — CID 71835705

IUPAC6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one
SMILESCCCCCCc1cc2cc(C(=O)C=Cc3ccccc3)c(=O)oc2cc1O
InChIInChI=1S/C24H24O4/c1-2-3-4-8-11-18-14-19-15-20(24(27)28-23(19)16-22(18)26)21(25)13-12-17-9-6-5-7-10-17/h5-7,9-10,12-16,26H,2-4,8,11H2,1H3
InChIKeyZLBPBHGOEHPYPV-UHFFFAOYSA-N
MW376.45 g/mol
LogP5.52
Rot. Bonds8

About 6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one

6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one (PubChem CID 71835705) has the molecular formula C24H24O4 and a molecular weight of 376.45 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one
PubChem CID71835705
Molecular FormulaC24H24O4
Molecular Weight376.45 g/mol
Exact Mass376.17
IUPAC Name6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one
SMILESCCCCCCc1cc2cc(C(=O)C=Cc3ccccc3)c(=O)oc2cc1O
InChIInChI=1S/C24H24O4/c1-2-3-4-8-11-18-14-19-15-20(24(27)28-23(19)16-22(18)26)21(25)13-12-17-9-6-5-7-10-17/h5-7,9-10,12-16,26H,2-4,8,11H2,1H3
InChIKeyZLBPBHGOEHPYPV-UHFFFAOYSA-N
XLogP5.52
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.45
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)ethylideneamino]benzamide
CID 135576365
6-hexyl-7-hydroxy-3-(N-hydroxy-C-methylcarbonimidoyl)chromen-2-one
CID 135486486
6-hexyl-7-hydroxy-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 135613754
6-hexyl-7-methoxy-2-oxochromene-3-carboxylic acid
CID 23085549
6-hexyl-7-hydroxy-3-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 135449555
6-hexyl-7-hydroxy-3-(3-phenyl-1H-1,2,4-triazol-5-yl)chromen-2-one
CID 135492075
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
6-hexyl-7-hydroxy-3-(5-methyl-1,3,4-oxadiazol-2-yl)chromen-2-one
CID 135530232
N-[(Z)-[amino-(6-hexyl-7-hydroxy-2-oxochromen-3-yl)methylidene]amino]-4-nitrobenzamide
CID 135549505
7-(diethylamino)-3-[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]chromen-2-one
CID 25335918
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318

Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one (CID 71835705) is 6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one is CCCCCCc1cc2cc(C(=O)C=Cc3ccccc3)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one?
The InChIKey is ZLBPBHGOEHPYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4/c1-2-3-4-8-11-18-14-19-15-20(24(27)28-23(19)16-22(18)26)21(25)13-12-17-9-6-5-7-10-17/h5-7,9-10,12-16,26H,2-4,8,11H2,1H3.
What are the key properties of 6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one?
6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one has a molecular weight of 376.45 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-(3-phenylprop-2-enoyl)chromen-2-one is sourced from PubChem (CID 71835705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).