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

C26H21ClN2O5 — CID 67368384

IUPAC2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H21ClN2O5/c1-3-33-26(32)29(22-11-7-6-10-21(22)27)23-16(2)28-34-24(23)18-14-12-17(13-15-18)19-8-4-5-9-20(19)25(30)31/h4-15H,3H2,1-2H3,(H,30,31)
InChIKeyVOLTUTGMLGHSDU-UHFFFAOYSA-N
MW476.92 g/mol
LogP6.96
Rot. Bonds6

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

2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid (PubChem CID 67368384) has the molecular formula C26H21ClN2O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid
PubChem CID67368384
Molecular FormulaC26H21ClN2O5
Molecular Weight476.92 g/mol
Exact Mass476.11
IUPAC Name2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid
SMILESCCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H21ClN2O5/c1-3-33-26(32)29(22-11-7-6-10-21(22)27)23-16(2)28-34-24(23)18-14-12-17(13-15-18)19-8-4-5-9-20(19)25(30)31/h4-15H,3H2,1-2H3,(H,30,31)
InChIKeyVOLTUTGMLGHSDU-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid (CID 67368384) is 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid is CCOC(=O)N(c1ccccc1Cl)c1c(C)noc1-c1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid?
The InChIKey is VOLTUTGMLGHSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5/c1-3-33-26(32)29(22-11-7-6-10-21(22)27)23-16(2)28-34-24(23)18-14-12-17(13-15-18)19-8-4-5-9-20(19)25(30)31/h4-15H,3H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid?
2-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-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-[4-[4-(2-chloro-N-ethoxycarbonylanilino)-3-methyl-1,2-oxazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 67368384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).