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

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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).