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

C27H23FN2O2 — CID 58095996

IUPAC2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NOC(c3ccc(F)cc3)C2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C27H23FN2O2/c1-17(2)11-26(31)22-13-20(24-6-4-3-5-19(24)16-29)12-21(14-22)25-15-27(32-30-25)18-7-9-23(28)10-8-18/h3-10,12-14,17,27H,11,15H2,1-2H3
InChIKeyKGAVUPMECOMKHT-UHFFFAOYSA-N
MW426.49 g/mol
LogP6.46
Rot. Bonds6

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

2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile (PubChem CID 58095996) has the molecular formula C27H23FN2O2 and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
PubChem CID58095996
Molecular FormulaC27H23FN2O2
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NOC(c3ccc(F)cc3)C2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C27H23FN2O2/c1-17(2)11-26(31)22-13-20(24-6-4-3-5-19(24)16-29)12-21(14-22)25-15-27(32-30-25)18-7-9-23(28)10-8-18/h3-10,12-14,17,27H,11,15H2,1-2H3
InChIKeyKGAVUPMECOMKHT-UHFFFAOYSA-N
XLogP6.46
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(E)-1-[2-(4-cyanophenyl)phenyl]ethylideneamino] 4-(trifluoromethyl)benzoate
CID 138967500
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
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone
CID 58095972
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58095976
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
4-[1-(4-Cyclohexyl-3-trifluoromethyl-benzyloxyimino)-ethyl]-2-ethyl-benzaldehyde
CID 86664753
Benzaldehyde, 4-[(1E)-1-[[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethyl-
CID 87395567
4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde
CID 88415515

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile (CID 58095996) is 2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile is CC(C)CC(=O)c1cc(C2=NOC(c3ccc(F)cc3)C2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile?
The InChIKey is KGAVUPMECOMKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O2/c1-17(2)11-26(31)22-13-20(24-6-4-3-5-19(24)16-29)12-21(14-22)25-15-27(32-30-25)18-7-9-23(28)10-8-18/h3-10,12-14,17,27H,11,15H2,1-2H3.
What are the key properties of 2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile?
2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile has a molecular weight of 426.49 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile is sourced from PubChem (CID 58095996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).