4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid

C25H19ClN2O4 — CID 163760770

IUPAC4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1cccc(Cl)c1-c1noc(-c2ccccc2)c1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19ClN2O4/c1-15-6-5-9-19(26)20(15)22-21(23(32-28-22)17-7-3-2-4-8-17)24(29)27-14-16-10-12-18(13-11-16)25(30)31/h2-13H,14H2,1H3,(H,27,29)(H,30,31)
InChIKeyLXZATBJTBZGUJX-UHFFFAOYSA-N
MW446.89 g/mol
LogP5.60
Rot. Bonds6

About 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid

4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid (PubChem CID 163760770) has the molecular formula C25H19ClN2O4 and a molecular weight of 446.89 g/mol. Its IUPAC name is 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
PubChem CID163760770
Molecular FormulaC25H19ClN2O4
Molecular Weight446.89 g/mol
Exact Mass446.10
IUPAC Name4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid
SMILESCc1cccc(Cl)c1-c1noc(-c2ccccc2)c1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H19ClN2O4/c1-15-6-5-9-19(26)20(15)22-21(23(32-28-22)17-7-3-2-4-8-17)24(29)27-14-16-10-12-18(13-11-16)25(30)31/h2-13H,14H2,1H3,(H,27,29)(H,30,31)
InChIKeyLXZATBJTBZGUJX-UHFFFAOYSA-N
XLogP5.60
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.89
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
CID 103925447
N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 60516631
3-(2-chloro-6-fluorophenyl)-N-[(4-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 986975
3-(2-chloro-6-fluorophenyl)-N-[(4-fluoro-3-methylphenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 33305648
3-[2-chloro-6-(trifluoromethyl)phenyl]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 155491026
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
3-(2,6-dichlorophenyl)-5-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 1070191
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2,6-dimethylphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 118753306
3-(2-chloro-6-fluorophenyl)-N-[(2-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209694
3-(2-chloro-6-fluorophenyl)-N-[(3-chlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 9209822
3-(2,6-dichlorophenyl)-N-[(6-methoxy-3-pyridinyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 56807943
N-[(2-bromophenyl)methyl]-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 46232351

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid (CID 163760770) is 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid is Cc1cccc(Cl)c1-c1noc(-c2ccccc2)c1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
The InChIKey is LXZATBJTBZGUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O4/c1-15-6-5-9-19(26)20(15)22-21(23(32-28-22)17-7-3-2-4-8-17)24(29)27-14-16-10-12-18(13-11-16)25(30)31/h2-13H,14H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid?
4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid has a molecular weight of 446.89 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(2-chloro-6-methylphenyl)-5-phenyl-1,2-oxazole-4-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 163760770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).