4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid

C22H21NO3 — CID 58428392

IUPAC4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C4CCCCC4)cc3)on2)cc1
InChIInChI=1S/C22H21NO3/c24-22(25)19-12-8-17(9-13-19)20-14-21(26-23-20)18-10-6-16(7-11-18)15-4-2-1-3-5-15/h6-15H,1-5H2,(H,24,25)
InChIKeyPVHCNIDRRQQSMG-UHFFFAOYSA-N
MW347.41 g/mol
LogP5.75
Rot. Bonds4

About 4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid

4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid (PubChem CID 58428392) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid
PubChem CID58428392
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cc(-c3ccc(C4CCCCC4)cc3)on2)cc1
InChIInChI=1S/C22H21NO3/c24-22(25)19-12-8-17(9-13-19)20-14-21(26-23-20)18-10-6-16(7-11-18)15-4-2-1-3-5-15/h6-15H,1-5H2,(H,24,25)
InChIKeyPVHCNIDRRQQSMG-UHFFFAOYSA-N
XLogP5.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.41
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-Diphenylisoxazole
CID 137292
(5-Phenyl-1,2-oxazol-3-yl)methanol
CID 1481082
5-Phenyl-3-isoxazolecarboxylic acid
CID 151916
5-Methyl-3,4-diphenyl-isoxazole
CID 9991673
3-Phenylisoxazole-5-carboxylic Acid
CID 737474
3,4-Diphenyl-5-ethylisoxazole
CID 10377376
5-[2-Cyclohexyl-4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]isoxazole-3-carboxylic acid
CID 17759602
3-[3-(4-Hydroxyphenyl)isoxazol-5-yl]phenol
CID 135855877
CID 164585602
CID 164585602
(2E)-3-(3-phenylbenzo[c]isoxazol-5-yl)prop-2-enoic acid
CID 2517760
Isoxazole, 5-(4-methylphenyl)-3-phenyl-
CID 296680
5-(4-Methylphenyl)isoxazole-3-carboxylic acid
CID 973883

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid (CID 58428392) is 4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid is O=C(O)c1ccc(-c2cc(-c3ccc(C4CCCCC4)cc3)on2)cc1.
What is the InChIKey of 4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is PVHCNIDRRQQSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c24-22(25)19-12-8-17(9-13-19)20-14-21(26-23-20)18-10-6-16(7-11-18)15-4-2-1-3-5-15/h6-15H,1-5H2,(H,24,25).
What are the key properties of 4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid?
4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 347.41 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 58428392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).