3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid

C26H21BrN2O5 — CID 68756732

IUPAC3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
SMILESCc1noc(-c2ccc(Cc3cccc(C(=O)O)c3)cc2)c1NC(=O)OCc1ccccc1Br
InChIInChI=1S/C26H21BrN2O5/c1-16-23(28-26(32)33-15-21-6-2-3-8-22(21)27)24(34-29-16)19-11-9-17(10-12-19)13-18-5-4-7-20(14-18)25(30)31/h2-12,14H,13,15H2,1H3,(H,28,32)(H,30,31)
InChIKeySOGAACJECKHDMO-UHFFFAOYSA-N
MW521.37 g/mol
LogP6.45
Rot. Bonds7

About 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid

3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid (PubChem CID 68756732) has the molecular formula C26H21BrN2O5 and a molecular weight of 521.37 g/mol. Its IUPAC name is 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
PubChem CID68756732
Molecular FormulaC26H21BrN2O5
Molecular Weight521.37 g/mol
Exact Mass520.06
IUPAC Name3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
SMILESCc1noc(-c2ccc(Cc3cccc(C(=O)O)c3)cc2)c1NC(=O)OCc1ccccc1Br
InChIInChI=1S/C26H21BrN2O5/c1-16-23(28-26(32)33-15-21-6-2-3-8-22(21)27)24(34-29-16)19-11-9-17(10-12-19)13-18-5-4-7-20(14-18)25(30)31/h2-12,14H,13,15H2,1H3,(H,28,32)(H,30,31)
InChIKeySOGAACJECKHDMO-UHFFFAOYSA-N
XLogP6.45
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.37
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[3-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
CID 68749822
3-[4-[3-methyl-4-(3-phenylpropanoylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 66578609
2-[4-[4-[4-[2-(3-bromophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67369291
2-[2-[[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetic acid
CID 68754099
2-(2-methylphenyl)ethyl N-[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123769506
2-[4-[4-[4-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 67368159
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
2-[3-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46238997
[5-[3-(ethoxymethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamic acid
CID 68884953
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
methyl 1-[2-[6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]naphthalen-2-yl]ethynyl]cyclopropane-1-carboxylate
CID 71267067
2-[5-[4-[4-[2-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-3-pyridinyl]acetic acid
CID 68753323

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid (CID 68756732) is 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid is Cc1noc(-c2ccc(Cc3cccc(C(=O)O)c3)cc2)c1NC(=O)OCc1ccccc1Br.
What is the InChIKey of 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid?
The InChIKey is SOGAACJECKHDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O5/c1-16-23(28-26(32)33-15-21-6-2-3-8-22(21)27)24(34-29-16)19-11-9-17(10-12-19)13-18-5-4-7-20(14-18)25(30)31/h2-12,14H,13,15H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid?
3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid has a molecular weight of 521.37 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(2-bromophenyl)methoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 68756732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).