1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone

C38H32F2N2O2 — CID 139069709

IUPAC1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)c1C.CC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/2C19H16FNO/c2*1-13-18(14(2)22)12-19(15-6-4-3-5-7-15)21(13)17-10-8-16(20)9-11-17/h2*3-12H,1-2H3
InChIKeyYTDRTVHANRKUAG-UHFFFAOYSA-N
MW586.68 g/mol
LogP9.59
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone

1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone (PubChem CID 139069709) has the molecular formula C38H32F2N2O2 and a molecular weight of 586.68 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone
PubChem CID139069709
Molecular FormulaC38H32F2N2O2
Molecular Weight586.68 g/mol
Exact Mass586.24
IUPAC Name1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone
SMILESCC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)c1C.CC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)c1C
InChIInChI=1S/2C19H16FNO/c2*1-13-18(14(2)22)12-19(15-6-4-3-5-7-15)21(13)17-10-8-16(20)9-11-17/h2*3-12H,1-2H3
InChIKeyYTDRTVHANRKUAG-UHFFFAOYSA-N
XLogP9.59
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.68
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-(4-Fluorophenyl)-2,5-dimethylpyrrol-3-yl)-2-pyrrolidin-1-ylethanone
CID 675434
1-(2-Fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one
CID 16008659
1,2-diphenyl-1,5,6,7-tetrahydro-4H-indol-4-one
CID 3511336
1-(4-Fluorophenyl)-6,6-dimethyl-2-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one
CID 16008655
1-(4-Fluorophenyl)-6,6-dimethyl-2-phenyl-1,5,6,7-tetrahydro-4H-indol-4-one
CID 619260
1-[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl]ethanone
CID 44289159
2-phenyl-1-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-indol-4-one
CID 1180585
(1-Benzyl-2-phenylindol-3-yl)-(4-fluorophenyl)methanone
CID 138971435
1-[5-(3-Azidophenyl)-2-methyl-1-phenyl-pyrrol-3-yl]ethanone
CID 491843
1-[1-(3-Aminophenyl)-2-methyl-5-phenyl-pyrrol-3-yl]ethanone
CID 491844
1-[1-(3-Azidophenyl)-2-methyl-5-phenyl-pyrrol-3-yl]ethanone
CID 491845
2-methyl-N,1,5-triphenyl-1H-pyrrole-3-carboxamide
CID 2742318

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone (CID 139069709) is 1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone is CC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)c1C.CC(=O)c1cc(-c2ccccc2)n(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone?
The InChIKey is YTDRTVHANRKUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16FNO/c2*1-13-18(14(2)22)12-19(15-6-4-3-5-7-15)21(13)17-10-8-16(20)9-11-17/h2*3-12H,1-2H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone?
1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone has a molecular weight of 586.68 g/mol, XLogP of 9.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]ethanone is sourced from PubChem (CID 139069709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).