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

C30H29FN2O2 — CID 58096069

IUPAC2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
SMILESCC(CC(=O)c1cc(C2=NOC(C)(C(C)C)C2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C30H29FN2O2/c1-19(2)30(4)17-28(33-35-30)24-14-23(27-8-6-5-7-22(27)18-32)15-25(16-24)29(34)13-20(3)21-9-11-26(31)12-10-21/h5-12,14-16,19-20H,13,17H2,1-4H3
InChIKeyMKTFSLNZABEMOW-UHFFFAOYSA-N
MW468.57 g/mol
LogP7.28
Rot. Bonds7

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

2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile (PubChem CID 58096069) has the molecular formula C30H29FN2O2 and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
PubChem CID58096069
Molecular FormulaC30H29FN2O2
Molecular Weight468.57 g/mol
Exact Mass468.22
IUPAC Name2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile
SMILESCC(CC(=O)c1cc(C2=NOC(C)(C(C)C)C2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C30H29FN2O2/c1-19(2)30(4)17-28(33-35-30)24-14-23(27-8-6-5-7-22(27)18-32)15-25(16-24)29(34)13-20(3)21-9-11-26(31)12-10-21/h5-12,14-16,19-20H,13,17H2,1-4H3
InChIKeyMKTFSLNZABEMOW-UHFFFAOYSA-N
XLogP7.28
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.57
LogP ≤ 57.28
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
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
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
1-[3-(2-Fluoro-4-methylphenyl)-5-(1-oxa-2-azaspiro[4.5]dec-2-en-3-yl)phenyl]-3-methylbutan-1-one
CID 58096198
3-[3-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4-methylphenyl]-5-methyl-4H-1,2-oxazole-5-carboxamide
CID 147298380

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The IUPAC name of 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile (CID 58096069) is 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile is CC(CC(=O)c1cc(C2=NOC(C)(C(C)C)C2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1.
What is the InChIKey of 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
The InChIKey is MKTFSLNZABEMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O2/c1-19(2)30(4)17-28(33-35-30)24-14-23(27-8-6-5-7-22(27)18-32)15-25(16-24)29(34)13-20(3)21-9-11-26(31)12-10-21/h5-12,14-16,19-20H,13,17H2,1-4H3.
What are the key properties of 2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile?
2-[3-[3-(4-fluorophenyl)butanoyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile has a molecular weight of 468.57 g/mol, XLogP of 7.28, 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-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]benzonitrile is sourced from PubChem (CID 58096069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).