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

C20H19NO3 — CID 67379228

IUPAC4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid
SMILESCCCCc1ccc(-c2conc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-2-3-4-14-5-7-15(8-6-14)18-13-24-21-19(18)16-9-11-17(12-10-16)20(22)23/h5-13H,2-4H2,1H3,(H,22,23)
InChIKeyYKYBVEAKWUSAHI-UHFFFAOYSA-N
MW321.38 g/mol
LogP5.05
Rot. Bonds6

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

4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid (PubChem CID 67379228) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid
PubChem CID67379228
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid
SMILESCCCCc1ccc(-c2conc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-2-3-4-14-5-7-15(8-6-14)18-13-24-21-19(18)16-9-11-17(12-10-16)20(22)23/h5-13H,2-4H2,1H3,(H,22,23)
InChIKeyYKYBVEAKWUSAHI-UHFFFAOYSA-N
XLogP5.05
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.38
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[4-(2-hydroxyethyl)-1,2-oxazol-3-yl]benzoic acid
CID 10014196
4-[5-butyl-3-(4-carboxyphenyl)pyrazin-2-yl]benzoic acid
CID 138532302
4-(4-butylphenyl)-1,3-oxazole-5-carboxylic acid
CID 82294621
4-[4-hydroxy-2-(4-octylphenyl)phenyl]benzoic acid
CID 67864428
4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
CID 90698839
4-(4-butylphenyl)-3-nitrobenzoic acid
CID 174456252
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid (CID 67379228) is 4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid is CCCCc1ccc(-c2conc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid?
The InChIKey is YKYBVEAKWUSAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-2-3-4-14-5-7-15(8-6-14)18-13-24-21-19(18)16-9-11-17(12-10-16)20(22)23/h5-13H,2-4H2,1H3,(H,22,23).
What are the key properties of 4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid?
4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid is sourced from PubChem (CID 67379228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).