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

C28H26N2O2 — CID 58096098

IUPAC2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NOC(C)(c3ccccc3)C2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C28H26N2O2/c1-19(2)13-27(31)23-15-21(25-12-8-7-9-20(25)18-29)14-22(16-23)26-17-28(3,32-30-26)24-10-5-4-6-11-24/h4-12,14-16,19H,13,17H2,1-3H3
InChIKeyAJUASZYCJFJWIS-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.49
Rot. Bonds6

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

2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile (PubChem CID 58096098) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
PubChem CID58096098
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NOC(C)(c3ccccc3)C2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C28H26N2O2/c1-19(2)13-27(31)23-15-21(25-12-8-7-9-20(25)18-29)14-22(16-23)26-17-28(3,32-30-26)24-10-5-4-6-11-24/h4-12,14-16,19H,13,17H2,1-3H3
InChIKeyAJUASZYCJFJWIS-UHFFFAOYSA-N
XLogP6.49
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-N-propan-2-ylbenzamide
CID 88989749
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096069
N-[(6-chloro-3-pyridinyl)methyl]-3-(2-cyanophenyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzamide
CID 42632939
3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide
CID 42632721
ethane;4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzonitrile
CID 123829563
2-[3-(5-cyclopropyl-1,3-oxazol-2-yl)-5-(3-pyridin-3-ylbutanoyl)phenyl]benzonitrile
CID 58096011
5-(2-cyanophenyl)benzene-1,3-dicarboxylic acid
CID 70203209
5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-nitrobenzene-1,2-diol
CID 142496951
4-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)benzaldehyde
CID 58473783
5-(2-cyanophenyl)pyridine-3-carboxylic acid
CID 50999377
methyl N-[2-chloro-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)anilino]carbamate
CID 59355672
3-(3-methylbutanoyl)benzonitrile
CID 58853951

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile (CID 58096098) is 2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile is CC(C)CC(=O)c1cc(C2=NOC(C)(c3ccccc3)C2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The InChIKey is AJUASZYCJFJWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-19(2)13-27(31)23-15-21(25-12-8-7-9-20(25)18-29)14-22(16-23)26-17-28(3,32-30-26)24-10-5-4-6-11-24/h4-12,14-16,19H,13,17H2,1-3H3.
What are the key properties of 2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
2-[3-(3-methylbutanoyl)-5-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile has a molecular weight of 422.53 g/mol, XLogP of 6.49, 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-methyl-5-phenyl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile is sourced from PubChem (CID 58096098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).