2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile

C27H24N2O2 — CID 58095948

IUPAC2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NOC(c3ccccc3)C2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C27H24N2O2/c1-18(2)12-26(30)23-14-21(24-11-7-6-10-20(24)17-28)13-22(15-23)25-16-27(31-29-25)19-8-4-3-5-9-19/h3-11,13-15,18,27H,12,16H2,1-2H3
InChIKeyYAYZLFGSFMLXPU-UHFFFAOYSA-N
MW408.50 g/mol
LogP6.32
Rot. Bonds6

About 2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile

2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile (PubChem CID 58095948) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile
PubChem CID58095948
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NOC(c3ccccc3)C2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C27H24N2O2/c1-18(2)12-26(30)23-14-21(24-11-7-6-10-20(24)17-28)13-22(15-23)25-16-27(31-29-25)19-8-4-3-5-9-19/h3-11,13-15,18,27H,12,16H2,1-2H3
InChIKeyYAYZLFGSFMLXPU-UHFFFAOYSA-N
XLogP6.32
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10-Phenylmethoxyiminoanthracen-9-one
CID 46855323
Acetophenone, 2'-(3,5-diphenyl-2-isoxazolin-5-yl)-
CID 613689
3-[[(Z)-[2-oxo-2-(2,3,4,5,6-pentamethylphenyl)-1-phenylethylidene]amino]oxymethyl]benzonitrile
CID 5713518
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
CID 58095940
2-[3-[5-(3-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58095959
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58095976
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
1-[3-(2-Fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one
CID 58096196
(Z)-2-methyl-6-[3-methyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]propylideneamino]oxymethyl]phenyl]dec-6-en-5-one
CID 166811855
(Z)-2-methyl-6-[3-methyl-2-[[(E)-[2-methyl-1-[3-(trifluoromethyl)phenyl]propylidene]amino]oxymethyl]phenyl]dec-6-en-5-one
CID 166811888

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile (CID 58095948) is 2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile is CC(C)CC(=O)c1cc(C2=NOC(c3ccccc3)C2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile?
The InChIKey is YAYZLFGSFMLXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-18(2)12-26(30)23-14-21(24-11-7-6-10-20(24)17-28)13-22(15-23)25-16-27(31-29-25)19-8-4-3-5-9-19/h3-11,13-15,18,27H,12,16H2,1-2H3.
What are the key properties of 2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile?
2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile has a molecular weight of 408.50 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylbutanoyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]benzonitrile is sourced from PubChem (CID 58095948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).