2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile

C33H27FN2O2 — CID 58095976

IUPAC2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
SMILESCC(CC(=O)c1cc(C2=NOC(C)(c3ccccc3)C2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C33H27FN2O2/c1-22(23-12-14-29(34)15-13-23)16-32(37)27-18-25(30-11-7-6-8-24(30)21-35)17-26(19-27)31-20-33(2,38-36-31)28-9-4-3-5-10-28/h3-15,17-19,22H,16,20H2,1-2H3
InChIKeyFCZIARUTVWWGSP-UHFFFAOYSA-N
MW502.59 g/mol
LogP7.78
Rot. Bonds7

About 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile

2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile (PubChem CID 58095976) has the molecular formula C33H27FN2O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
PubChem CID58095976
Molecular FormulaC33H27FN2O2
Molecular Weight502.59 g/mol
Exact Mass502.21
IUPAC Name2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
SMILESCC(CC(=O)c1cc(C2=NOC(C)(c3ccccc3)C2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C33H27FN2O2/c1-22(23-12-14-29(34)15-13-23)16-32(37)27-18-25(30-11-7-6-8-24(30)21-35)17-26(19-27)31-20-33(2,38-36-31)28-9-4-3-5-10-28/h3-15,17-19,22H,16,20H2,1-2H3
InChIKeyFCZIARUTVWWGSP-UHFFFAOYSA-N
XLogP7.78
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(Z)-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile
CID 5713518
2-[3-[5-(3-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58095959
2-[3-[5-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58095996
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096069
2-[3-[5-(2-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58096171
4-[2-[4-[5-(3-chloro-2-fluoro-5-methylphenyl)-5-methyl-4H-1,2-oxazol-3-yl]-2-methylphenyl]-2-oxoethyl]cyclohexane-1-carbonitrile
CID 160317229
2-[3-(3-Methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58095948
2-[3-(3-Methylbutanoyl)-5-(4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096057
2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096098
5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096150
2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile
CID 58096192
2-[3-(5-Benzyl-4,5-dihydro-1,2-oxazol-3-yl)-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58096209

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile (CID 58095976) is 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile is CC(CC(=O)c1cc(C2=NOC(C)(c3ccccc3)C2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1.
What is the InChIKey of 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The InChIKey is FCZIARUTVWWGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN2O2/c1-22(23-12-14-29(34)15-13-23)16-32(37)27-18-25(30-11-7-6-8-24(30)21-35)17-26(19-27)31-20-33(2,38-36-31)28-9-4-3-5-10-28/h3-15,17-19,22H,16,20H2,1-2H3.
What are the key properties of 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile has a molecular weight of 502.59 g/mol, XLogP of 7.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile is sourced from PubChem (CID 58095976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).