3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one

C22H16ClNO3 — CID 102442482

IUPAC3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H16ClNO3/c1-13-18(14(2)25)12-20(24(13)17-9-7-16(23)8-10-17)19-11-15-5-3-4-6-21(15)27-22(19)26/h3-12H,1-2H3
InChIKeyBTKGBSIPZIUURO-UHFFFAOYSA-N
MW377.83 g/mol
LogP5.42
Rot. Bonds3

About 3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one

3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one (PubChem CID 102442482) has the molecular formula C22H16ClNO3 and a molecular weight of 377.83 g/mol. Its IUPAC name is 3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one
PubChem CID102442482
Molecular FormulaC22H16ClNO3
Molecular Weight377.83 g/mol
Exact Mass377.08
IUPAC Name3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C22H16ClNO3/c1-13-18(14(2)25)12-20(24(13)17-9-7-16(23)8-10-17)19-11-15-5-3-4-6-21(15)27-22(19)26/h3-12H,1-2H3
InChIKeyBTKGBSIPZIUURO-UHFFFAOYSA-N
XLogP5.42
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.83
LogP ≤ 55.42
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

1-[1-(4-chlorophenyl)-2-methyl-5-naphthalen-2-ylpyrrol-3-yl]ethanone
CID 132600498
3-(5-acetyl-6-methyl-2-pyridinyl)chromen-2-one
CID 23248661
1-[2-methyl-1-(4-methylphenyl)-5-naphthalen-2-ylpyrrol-3-yl]ethanone
CID 132600501
1-(2-methyl-5-naphthalen-2-yl-1-phenylpyrrol-3-yl)ethanone
CID 132600497
N-[2-(2-oxochromen-3-yl)phenyl]acetamide
CID 164684022
3-(2-methyl-4-pyrrol-1-ylphenyl)chromen-2-one
CID 91677414
3,5-dichloro-2-(2-oxochromen-3-yl)benzamide
CID 91688749
3-(2-hydroxyphenyl)chromen-2-one
CID 819892
5-chloro-2-methoxy-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3889487
3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one
CID 171933643
3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 951231
2-(6-chloro-2-oxochromen-3-yl)benzoic acid
CID 23968320

Frequently Asked Questions

What is the IUPAC name of 3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one?
The IUPAC name of 3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one (CID 102442482) is 3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one.
What is the SMILES notation for 3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one?
The canonical SMILES for 3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one is CC(=O)c1cc(-c2cc3ccccc3oc2=O)n(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one?
The InChIKey is BTKGBSIPZIUURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3/c1-13-18(14(2)25)12-20(24(13)17-9-7-16(23)8-10-17)19-11-15-5-3-4-6-21(15)27-22(19)26/h3-12H,1-2H3.
What are the key properties of 3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one?
3-[4-acetyl-1-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one has a molecular weight of 377.83 g/mol, XLogP of 5.42, 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-(4-chlorophenyl)-5-methylpyrrol-2-yl]chromen-2-one is sourced from PubChem (CID 102442482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).