2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid

C26H21ClN2O5 — CID 66963972

IUPAC2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(-c2cccc(-c3ccccc3C(=O)O)c2)noc1C
InChIInChI=1S/C26H21ClN2O5/c1-3-33-26(32)29(22-14-7-6-13-21(22)27)24-16(2)34-28-23(24)18-10-8-9-17(15-18)19-11-4-5-12-20(19)25(30)31/h4-15H,3H2,1-2H3,(H,30,31)
InChIKeyFDUIAAWDTKPRIW-UHFFFAOYSA-N
MW476.92 g/mol
LogP6.96
Rot. Bonds6

About 2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid

2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid (PubChem CID 66963972) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is 2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
PubChem CID66963972
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(-c2cccc(-c3ccccc3C(=O)O)c2)noc1C
InChIInChI=1S/C26H21ClN2O5/c1-3-33-26(32)29(22-14-7-6-13-21(22)27)24-16(2)34-28-23(24)18-10-8-9-17(15-18)19-11-4-5-12-20(19)25(30)31/h4-15H,3H2,1-2H3,(H,30,31)
InChIKeyFDUIAAWDTKPRIW-UHFFFAOYSA-N
XLogP6.96
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]pyridine-2-carboxylic acid
CID 66963946
2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67368384
2-[2-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfonyl]phenyl]acetic acid
CID 66963811
methyl 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoate
CID 67368189
4-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]cyclohex-3-ene-1-carboxylic acid
CID 68753144
4-chloro-3-[[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]benzoic acid
CID 68752838
2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
CID 67367595
ethyl 2-[4-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]-2-methylpropanoate
CID 67369856
5-methyl-3-(2-phenylphenyl)-1,2-oxazole-4-carboxylic acid
CID 86037624
methyl 5-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]pyridine-2-carboxylate
CID 68755255
phenacyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016479
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9336620

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid?
The IUPAC name of 2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid (CID 66963972) is 2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid is CCOC(=O)N(c1ccccc1Cl)c1c(-c2cccc(-c3ccccc3C(=O)O)c2)noc1C.
What is the InChIKey of 2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid?
The InChIKey is FDUIAAWDTKPRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-3-33-26(32)29(22-14-7-6-13-21(22)27)24-16(2)34-28-23(24)18-10-8-9-17(15-18)19-11-4-5-12-20(19)25(30)31/h4-15H,3H2,1-2H3,(H,30,31).
What are the key properties of 2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid?
2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid has a molecular weight of 476.92 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-chloro-N-ethoxycarbonylanilino)-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 66963972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).