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

C23H19NO3 — CID 102442491

IUPAC3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(Cc2ccccc2)c1C
InChIInChI=1S/C23H19NO3/c1-15-19(16(2)25)13-21(24(15)14-17-8-4-3-5-9-17)20-12-18-10-6-7-11-22(18)27-23(20)26/h3-13H,14H2,1-2H3
InChIKeyTUFGGKGTKLNTPQ-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.82
Rot. Bonds4

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

3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one (PubChem CID 102442491) has the molecular formula C23H19NO3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one.

Molecular Properties

Compound Name3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one
PubChem CID102442491
Molecular FormulaC23H19NO3
Molecular Weight357.41 g/mol
Exact Mass357.14
IUPAC Name3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one
SMILESCC(=O)c1cc(-c2cc3ccccc3oc2=O)n(Cc2ccccc2)c1C
InChIInChI=1S/C23H19NO3/c1-15-19(16(2)25)13-21(24(15)14-17-8-4-3-5-9-17)20-12-18-10-6-7-11-22(18)27-23(20)26/h3-13H,14H2,1-2H3
InChIKeyTUFGGKGTKLNTPQ-UHFFFAOYSA-N
XLogP4.82
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.82
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

NM-2201
CID 91864534
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
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-benzyl-5-methylpyrrol-2-yl)chromen-2-one?
The IUPAC name of 3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one (CID 102442491) is 3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one.
What is the SMILES notation for 3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one?
The canonical SMILES for 3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one is CC(=O)c1cc(-c2cc3ccccc3oc2=O)n(Cc2ccccc2)c1C.
What is the InChIKey of 3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one?
The InChIKey is TUFGGKGTKLNTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3/c1-15-19(16(2)25)13-21(24(15)14-17-8-4-3-5-9-17)20-12-18-10-6-7-11-22(18)27-23(20)26/h3-13H,14H2,1-2H3.
What are the key properties of 3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one?
3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one has a molecular weight of 357.41 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-1-benzyl-5-methylpyrrol-2-yl)chromen-2-one is sourced from PubChem (CID 102442491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).