4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one

C22H22FNO — CID 143451600

IUPAC4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one
SMILESCc1ccc(CCCC(=O)C2=C(c3ccc(F)cc3)CN=C2)cc1C
InChIInChI=1S/C22H22FNO/c1-15-6-7-17(12-16(15)2)4-3-5-22(25)21-14-24-13-20(21)18-8-10-19(23)11-9-18/h6-12,14H,3-5,13H2,1-2H3
InChIKeyJQTLOULWSCARBT-UHFFFAOYSA-N
MW335.42 g/mol
LogP4.87
Rot. Bonds6

About 4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one

4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one (PubChem CID 143451600) has the molecular formula C22H22FNO and a molecular weight of 335.42 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one
PubChem CID143451600
Molecular FormulaC22H22FNO
Molecular Weight335.42 g/mol
Exact Mass335.17
IUPAC Name4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one
SMILESCc1ccc(CCCC(=O)C2=C(c3ccc(F)cc3)CN=C2)cc1C
InChIInChI=1S/C22H22FNO/c1-15-6-7-17(12-16(15)2)4-3-5-22(25)21-14-24-13-20(21)18-8-10-19(23)11-9-18/h6-12,14H,3-5,13H2,1-2H3
InChIKeyJQTLOULWSCARBT-UHFFFAOYSA-N
XLogP4.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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[2-Ethyl-4-(methoxyiminomethyl)phenyl]-(4-fluorophenyl)methanone
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3-(3-Ethylphenyl)-2-[4-[1-(2-fluorophenyl)propylimino]but-2-en-2-yl]cyclopenta-2,4-dien-1-one
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2-[2-(2-Fluorophenyl)-3-methyl-2,3-dihydropyridin-4-yl]-3-(4-methylphenyl)cyclopenta-2,4-dien-1-one
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1-[4-Ethyl-2-[(4-fluorophenyl)methyl]-2,3-dihydropyridin-5-yl]-4-[4-(trifluoromethyl)phenyl]butan-1-one
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1-[5-[N-[1-(4-fluorophenyl)ethyl]-C-methylcarbonimidoyl]-2-[(Z)-1-methyliminopent-2-en-2-yl]phenyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one?
The IUPAC name of 4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one (CID 143451600) is 4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one.
What is the SMILES notation for 4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one?
The canonical SMILES for 4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one is Cc1ccc(CCCC(=O)C2=C(c3ccc(F)cc3)CN=C2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one?
The InChIKey is JQTLOULWSCARBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO/c1-15-6-7-17(12-16(15)2)4-3-5-22(25)21-14-24-13-20(21)18-8-10-19(23)11-9-18/h6-12,14H,3-5,13H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one?
4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one has a molecular weight of 335.42 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)-1-[3-(4-fluorophenyl)-2H-pyrrol-4-yl]butan-1-one is sourced from PubChem (CID 143451600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).