1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone

C28H26FNO3 — CID 58095972

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone
SMILESCc1ccc(-c2cc(C(=O)CC3CCOC3)cc(C3=NOC(c4ccccc4)C3)c2)c(F)c1
InChIInChI=1S/C28H26FNO3/c1-18-7-8-24(25(29)11-18)21-13-22(15-23(14-21)27(31)12-19-9-10-32-17-19)26-16-28(33-30-26)20-5-3-2-4-6-20/h2-8,11,13-15,19,28H,9-10,12,16-17H2,1H3
InChIKeyXBQSCECBAFGOBS-UHFFFAOYSA-N
MW443.52 g/mol
LogP6.28
Rot. Bonds6

About 1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone

1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone (PubChem CID 58095972) has the molecular formula C28H26FNO3 and a molecular weight of 443.52 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone
PubChem CID58095972
Molecular FormulaC28H26FNO3
Molecular Weight443.52 g/mol
Exact Mass443.19
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone
SMILESCc1ccc(-c2cc(C(=O)CC3CCOC3)cc(C3=NOC(c4ccccc4)C3)c2)c(F)c1
InChIInChI=1S/C28H26FNO3/c1-18-7-8-24(25(29)11-18)21-13-22(15-23(14-21)27(31)12-19-9-10-32-17-19)26-16-28(33-30-26)20-5-3-2-4-6-20/h2-8,11,13-15,19,28H,9-10,12,16-17H2,1H3
InChIKeyXBQSCECBAFGOBS-UHFFFAOYSA-N
XLogP6.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-[(4-fluorophenyl)[2-(4-methylphenyl)cyclopropyl]methylidene]amino 4-methylbenzoate
CID 9635055
(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-[5-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-5-(3-methylbutanoyl)phenyl]benzonitrile
CID 58095996
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
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
4-[1-(4-Cyclohexyl-3-trifluoromethyl-benzyloxyimino)-ethyl]-2-ethyl-benzaldehyde
CID 86664753
Benzaldehyde, 4-[(1E)-1-[[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]imino]ethyl]-2-ethyl-
CID 87395567
4-[[(E)-[3-(3,5-difluorophenyl)-4-(3,4-dimethylphenyl)butan-2-ylidene]amino]oxymethyl]benzaldehyde
CID 88415515
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
4-{1-[(E)-4-Cyclohexyl-3-trifluoromethyl-benzyloxy-imino]-ethyl}-2-ethyl-benzaldehyde
CID 123767044

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone (CID 58095972) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone is Cc1ccc(-c2cc(C(=O)CC3CCOC3)cc(C3=NOC(c4ccccc4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone?
The InChIKey is XBQSCECBAFGOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FNO3/c1-18-7-8-24(25(29)11-18)21-13-22(15-23(14-21)27(31)12-19-9-10-32-17-19)26-16-28(33-30-26)20-5-3-2-4-6-20/h2-8,11,13-15,19,28H,9-10,12,16-17H2,1H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone has a molecular weight of 443.52 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-phenyl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-2-(oxolan-3-yl)ethanone is sourced from PubChem (CID 58095972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).