[3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone

C26H25NO2 — CID 45123126

IUPAC[3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone
SMILESCC(C)(C)c1ccc(C2=NOC(C(=O)c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C26H25NO2/c1-26(2,3)21-16-14-19(15-17-21)23-22(18-10-6-4-7-11-18)25(29-27-23)24(28)20-12-8-5-9-13-20/h4-17,22,25H,1-3H3
InChIKeyURCGBOPWOYQCON-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.75
Rot. Bonds4

About [3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone

[3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone (PubChem CID 45123126) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone
PubChem CID45123126
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name[3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone
SMILESCC(C)(C)c1ccc(C2=NOC(C(=O)c3ccccc3)C2c2ccccc2)cc1
InChIInChI=1S/C26H25NO2/c1-26(2,3)21-16-14-19(15-17-21)23-22(18-10-6-4-7-11-18)25(29-27-23)24(28)20-12-8-5-9-13-20/h4-17,22,25H,1-3H3
InChIKeyURCGBOPWOYQCON-UHFFFAOYSA-N
XLogP5.75
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Acetophenone, 2'-(3,5-diphenyl-2-isoxazolin-5-yl)-
CID 613689
3-Phenyl-5-phenacyl-2-isoxazoline
CID 11842091
1-[3-(2-Fluoro-4-methylphenyl)-5-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)phenyl]-3-methylbutan-1-one
CID 58096196
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
1-[3-(2-fluoro-4-methylphenyl)-5-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4,5-dihydro-1,2-oxazol-3-yl]phenyl]-2-methylpropan-1-one
CID 118476321
1, O-Benzyloxime
CID 9601283
Methanone, [4,5-dihydro-5-(phenylmethyl)-3-isoxazolyl]phenyl-
CID 11414425
5-Benzoyl-3-methyl-4-phenyl-4,5-dihydroisoxazole-2-oxide
CID 13483972
3-Phenyl-4-benzoyl-2-isoxazoline
CID 14642167
(2E)-2-[(E,1S)-1,3-diphenylprop-2-enoxy]imino-1,2-diphenylethanone
CID 53466602
(1E)-1-phenacyloxyiminonaphthalen-2-one
CID 71545235
(1E)-1-[(4-tert-butylphenyl)methoxyimino]naphthalen-2-one
CID 101371481

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone?
The IUPAC name of [3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone (CID 45123126) is [3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone?
The canonical SMILES for [3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone is CC(C)(C)c1ccc(C2=NOC(C(=O)c3ccccc3)C2c2ccccc2)cc1.
What is the InChIKey of [3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone?
The InChIKey is URCGBOPWOYQCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-26(2,3)21-16-14-19(15-17-21)23-22(18-10-6-4-7-11-18)25(29-27-23)24(28)20-12-8-5-9-13-20/h4-17,22,25H,1-3H3.
What are the key properties of [3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone?
[3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone has a molecular weight of 383.49 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone is sourced from PubChem (CID 45123126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).