3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one

C23H19NO3 — CID 102442485

IUPAC3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C23H19NO3/c1-14-8-10-18(11-9-14)24-15(2)19(16(3)25)13-21(24)20-12-17-6-4-5-7-22(17)27-23(20)26/h4-13H,1-3H3
InChIKeyMRDRPIINIIXCFV-UHFFFAOYSA-N
MW357.41 g/mol
LogP5.07
Rot. Bonds3

About 3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one

3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one (PubChem CID 102442485) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one
PubChem CID102442485
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C23H19NO3/c1-14-8-10-18(11-9-14)24-15(2)19(16(3)25)13-21(24)20-12-17-6-4-5-7-22(17)27-23(20)26/h4-13H,1-3H3
InChIKeyMRDRPIINIIXCFV-UHFFFAOYSA-N
XLogP5.07
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

11-Methylchromeno[4,3-b]indol-6-one
CID 12287077
3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 2083607
3-(2-(2-(benzyloxy)phenyl)-5-methyl-1H-pyrrol-1-yl)benzoic acid
CID 44413109
3-{2-[5-Phenyl-2-(benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-benzoic acid
CID 44413110
3-{2-[5-Fluoro-2-(4-fluoro-benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-6-fluoro-benzoic acid
CID 44426664
US9776990, Example 2
CID 71811973
2-methyl-5-(2-phenoxyphenyl)-1H-pyrrole-3-carboxamide
CID 86299218
3-[5-(2,5-Dimethyl-1-phenyl-3-pyrrolyl)-1,3,4-oxadiazol-2-yl]-1-benzopyran-2-one
CID 2517964
1-(4-Methylphenyl)-3-phenylchromeno[4,3-b]pyrrol-4-one
CID 14788081
Ethyl 3-[1-(4-acetylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 70683211
Ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate
CID 3007741
Methyl 4-[3-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 73058498

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one?
The IUPAC name of 3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one (CID 102442485) is 3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one?
The canonical SMILES for 3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one is CC(=O)c1cc(-c2cc3ccccc3oc2=O)n(-c2ccc(C)cc2)c1C.
What is the InChIKey of 3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one?
The InChIKey is MRDRPIINIIXCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-14-8-10-18(11-9-14)24-15(2)19(16(3)25)13-21(24)20-12-17-6-4-5-7-22(17)27-23(20)26/h4-13H,1-3H3.
What are the key properties of 3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one?
3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one has a molecular weight of 357.41 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-acetyl-5-methyl-1-(4-methylphenyl)pyrrol-2-yl]chromen-2-one is sourced from PubChem (CID 102442485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).