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

C28H26N2O2 — CID 58096192

IUPAC2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NO[C@H](c3ccccc3)[C@H]2C)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C28H26N2O2/c1-18(2)13-26(31)23-14-22(25-12-8-7-11-21(25)17-29)15-24(16-23)27-19(3)28(32-30-27)20-9-5-4-6-10-20/h4-12,14-16,18-19,28H,13H2,1-3H3/t19-,28-/m0/s1
InChIKeySMXCKOJJTXCMDO-VKGTZQKMSA-N
MW422.53 g/mol
LogP6.57
Rot. Bonds6

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

2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile (PubChem CID 58096192) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile
PubChem CID58096192
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile
SMILESCC(C)CC(=O)c1cc(C2=NO[C@H](c3ccccc3)[C@H]2C)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C28H26N2O2/c1-18(2)13-26(31)23-14-22(25-12-8-7-11-21(25)17-29)15-24(16-23)27-19(3)28(32-30-27)20-9-5-4-6-10-20/h4-12,14-16,18-19,28H,13H2,1-3H3/t19-,28-/m0/s1
InChIKeySMXCKOJJTXCMDO-VKGTZQKMSA-N
XLogP6.57
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 ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(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
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile?
The IUPAC name of 2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile (CID 58096192) is 2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile is CC(C)CC(=O)c1cc(C2=NO[C@H](c3ccccc3)[C@H]2C)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile?
The InChIKey is SMXCKOJJTXCMDO-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-18(2)13-26(31)23-14-22(25-12-8-7-11-21(25)17-29)15-24(16-23)27-19(3)28(32-30-27)20-9-5-4-6-10-20/h4-12,14-16,18-19,28H,13H2,1-3H3/t19-,28-/m0/s1.
What are the key properties of 2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile?
2-[3-(3-methylbutanoyl)-5-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile has a molecular weight of 422.53 g/mol, XLogP of 6.57, 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-[(4S,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]phenyl]benzonitrile is sourced from PubChem (CID 58096192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).