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

C20H21NO3 — CID 90698839

IUPAC4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
SMILESCCCCc1ccc(C2=NOC(c3ccc(C(=O)O)cc3)C2)cc1
InChIInChI=1S/C20H21NO3/c1-2-3-4-14-5-7-15(8-6-14)18-13-19(24-21-18)16-9-11-17(12-10-16)20(22)23/h5-12,19H,2-4,13H2,1H3,(H,22,23)
InChIKeyODUXQRJXVJNAAA-UHFFFAOYSA-N
MW323.39 g/mol
LogP4.59
Rot. Bonds6

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

4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid (PubChem CID 90698839) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
PubChem CID90698839
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid
SMILESCCCCc1ccc(C2=NOC(c3ccc(C(=O)O)cc3)C2)cc1
InChIInChI=1S/C20H21NO3/c1-2-3-4-14-5-7-15(8-6-14)18-13-19(24-21-18)16-9-11-17(12-10-16)20(22)23/h5-12,19H,2-4,13H2,1H3,(H,22,23)
InChIKeyODUXQRJXVJNAAA-UHFFFAOYSA-N
XLogP4.59
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.59
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-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[4-(4-butylphenyl)-1,2-oxazol-3-yl]benzoic acid
CID 67379228
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
methyl 4-[(5S)-3-pentyl-4,5-dihydro-1,2-oxazol-5-yl]benzoate
CID 7319750
methyl 4-(3-pentyl-4,5-dihydro-1,2-oxazol-5-yl)benzoate
CID 4916760
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
3-(4-butylphenyl)benzoic acid
CID 2757303
bis(4-butylbenzoic acid);2,6-dimethylheptane-3,5-diol
CID 66900175
ethane;4-propylbenzoic acid
CID 91047964

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid (CID 90698839) is 4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid is CCCCc1ccc(C2=NOC(c3ccc(C(=O)O)cc3)C2)cc1.
What is the InChIKey of 4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
The InChIKey is ODUXQRJXVJNAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-3-4-14-5-7-15(8-6-14)18-13-19(24-21-18)16-9-11-17(12-10-16)20(22)23/h5-12,19H,2-4,13H2,1H3,(H,22,23).
What are the key properties of 4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid?
4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid has a molecular weight of 323.39 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 90698839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).