3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one

C22H17NO3 — CID 102442486

IUPAC3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(-c2ccccc2)c1C
InChIInChI=1S/C22H17NO3/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/h3-13H,1-2H3
InChIKeyUGGMSCDAFCNSLH-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.76
Rot. Bonds3

About 3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one

3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one (PubChem CID 102442486) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one
PubChem CID102442486
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(-c2ccccc2)c1C
InChIInChI=1S/C22H17NO3/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/h3-13H,1-2H3
InChIKeyUGGMSCDAFCNSLH-UHFFFAOYSA-N
XLogP4.76
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.76
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-{2-[5-Trifluoromethyl-2-(benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-benzoic acid
CID 44413101
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-Trifluoromethyl-2-(cyclohexylmethoxy)-phenyl]-5-methyl-pyrrol-1-yl}-benzoic acid
CID 44413218
3-{2-[5-Methyl-2-(4-fluoro-benzyloxy)-phenyl]-5-methyl-pyrrol-1-yl}-6-fluoro-benzoic acid
CID 44426663
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
5-(5-amino-2-phenoxyphenyl)-2-methyl-1H-pyrrole-3-carboxamide
CID 90413429
ethyl 1-(2,3-dimethoxybenzyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 658742
3-[5-(2,5-Dimethyl-1-phenyl-3-pyrrolyl)-1,3,4-oxadiazol-2-yl]-1-benzopyran-2-one
CID 2517964

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one?
The IUPAC name of 3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one (CID 102442486) is 3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one?
The canonical SMILES for 3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one is CC(=O)c1cc(-c2cc3ccccc3oc2=O)n(-c2ccccc2)c1C.
What is the InChIKey of 3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one?
The InChIKey is UGGMSCDAFCNSLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/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/h3-13H,1-2H3.
What are the key properties of 3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one?
3-(4-acetyl-5-methyl-1-phenylpyrrol-2-yl)chromen-2-one has a molecular weight of 343.38 g/mol, XLogP of 4.76, 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-phenylpyrrol-2-yl)chromen-2-one is sourced from PubChem (CID 102442486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).