3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one

C22H23NO3 — CID 102442492

IUPAC3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(C2CCCCC2)c1C
InChIInChI=1S/C22H23NO3/c1-14-18(15(2)24)13-20(23(14)17-9-4-3-5-10-17)19-12-16-8-6-7-11-21(16)26-22(19)25/h6-8,11-13,17H,3-5,9-10H2,1-2H3
InChIKeyLYPISRQGBCSTLI-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.28
Rot. Bonds3

About 3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one

3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one (PubChem CID 102442492) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one
PubChem CID102442492
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(C2CCCCC2)c1C
InChIInChI=1S/C22H23NO3/c1-14-18(15(2)24)13-20(23(14)17-9-4-3-5-10-17)19-12-16-8-6-7-11-21(16)26-22(19)25/h6-8,11-13,17H,3-5,9-10H2,1-2H3
InChIKeyLYPISRQGBCSTLI-UHFFFAOYSA-N
XLogP5.28
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyphenyl)-1-(2-methyl-1-pentyl-1H-indol-3-yl)ethanone
CID 44397559
(5-(2-methoxyphenyl)-1-pentyl-1H-pyrrol-3-yl)(naphthalen-1-yl)methanone
CID 44418317
2-[2-Oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethoxy]benzamide
CID 2109651
2-[2-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]benzamide
CID 2525555
ethyl 1-(2,3-dimethoxybenzyl)-2,4,5-trimethyl-1H-pyrrole-3-carboxylate
CID 915889
Ethyl 1-[(4-ethoxy-3-methoxyphenyl)methyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4549814
11-Methylchromeno[4,3-b]indol-6-one
CID 12287077
1-[4-(4-methoxyphenyl)-1,2,5-trimethyl-1H-pyrrol-3-yl]ethanone
CID 1201626
3-[3-[2-(2-Carbamoylphenoxy)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester
CID 2475619
3-(2-(2-(benzyloxy)phenyl)-5-methyl-1H-pyrrol-1-yl)benzoic acid
CID 44413109
2-methyl-5-(2-phenoxyphenyl)-1H-pyrrole-3-carboxamide
CID 86299218
CB2 Inhibitor, 4
CID 7599208

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one?
The IUPAC name of 3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one (CID 102442492) is 3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one?
The canonical SMILES for 3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one is CC(=O)c1cc(-c2cc3ccccc3oc2=O)n(C2CCCCC2)c1C.
What is the InChIKey of 3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one?
The InChIKey is LYPISRQGBCSTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14-18(15(2)24)13-20(23(14)17-9-4-3-5-10-17)19-12-16-8-6-7-11-21(16)26-22(19)25/h6-8,11-13,17H,3-5,9-10H2,1-2H3.
What are the key properties of 3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one?
3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one has a molecular weight of 349.43 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-1-cyclohexyl-5-methylpyrrol-2-yl)chromen-2-one is sourced from PubChem (CID 102442492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).