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

C26H30N2O2 — CID 58096150

IUPAC5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(C)(C(C)C)C3)c2)c(C#N)c1
InChIInChI=1S/C26H30N2O2/c1-16(2)9-25(29)21-12-19(23-8-7-18(5)10-22(23)15-27)11-20(13-21)24-14-26(6,17(3)4)30-28-24/h7-8,10-13,16-17H,9,14H2,1-6H3
InChIKeyWTWKQKLWMNECPL-UHFFFAOYSA-N
MW402.54 g/mol
LogP6.30
Rot. Bonds6

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

5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile (PubChem CID 58096150) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
PubChem CID58096150
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Name5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
SMILESCc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(C)(C(C)C)C3)c2)c(C#N)c1
InChIInChI=1S/C26H30N2O2/c1-16(2)9-25(29)21-12-19(23-8-7-18(5)10-22(23)15-27)11-20(13-21)24-14-26(6,17(3)4)30-28-24/h7-8,10-13,16-17H,9,14H2,1-6H3
InChIKeyWTWKQKLWMNECPL-UHFFFAOYSA-N
XLogP6.30
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 56.30
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-[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
(3S)-1-[3-(2-fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-(4H-pyrazol-3-yl)butan-1-one
CID 58096030
1-[3-(2-Fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenyl]-3-methylbutan-1-one
CID 58096033
1-[3-(2-fluoro-4-methylphenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096042
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
CID 58096069
1-[3-(2,4-difluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096091
1-[3-(2-Fluoro-4-methylphenyl)-5-(5-oxa-6-azaspiro[3.4]oct-6-en-7-yl)phenyl]-3-methylbutan-1-one
CID 58096096
1-[3-(4-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58096132
2-[3-[5-(2-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58096171

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The IUPAC name of 5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile (CID 58096150) is 5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile.
What is the SMILES notation for 5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The canonical SMILES for 5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile is Cc1ccc(-c2cc(C(=O)CC(C)C)cc(C3=NOC(C)(C(C)C)C3)c2)c(C#N)c1.
What is the InChIKey of 5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The InChIKey is WTWKQKLWMNECPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-16(2)9-25(29)21-12-19(23-8-7-18(5)10-22(23)15-27)11-20(13-21)24-14-26(6,17(3)4)30-28-24/h7-8,10-13,16-17H,9,14H2,1-6H3.
What are the key properties of 5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile has a molecular weight of 402.54 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[3-(3-methylbutanoyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile is sourced from PubChem (CID 58096150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).