3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid

C35H29Cl3N2O5 — CID 24757444

About 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid

3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid (PubChem CID 24757444) has the molecular formula C35H29Cl3N2O5 and a molecular weight of 663.99 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid
• PubChem CID: 24757444
• Molecular Formula: C35H29Cl3N2O5
• Molecular Weight: 663.99 g/mol
• Exact Mass: 662.11
• IUPAC Name: 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid
• SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(CCc2ccccc2)c2cccc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C35H29Cl3N2O5/c1-21(2)33-27(32(39-45-33)31-28(36)12-7-13-29(31)37)20-44-25-14-15-26(30(38)19-25)34(41)40(17-16-22-8-4-3-5-9-22)24-11-6-10-23(18-24)35(42)43/h3-15,18-19,21H,16-17,20H2,1-2H3,(H,42,43)
• InChIKey: QSCYLLOENUTJSA-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.99
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid?

The IUPAC name of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid (CID 24757444) is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid.

What is the SMILES notation for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid?

The canonical SMILES for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(CCc2ccccc2)c2cccc(C(=O)O)c2)c(Cl)c1.

What is the InChIKey of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid?

The InChIKey is QSCYLLOENUTJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29Cl3N2O5/c1-21(2)33-27(32(39-45-33)31-28(36)12-7-13-29(31)37)20-44-25-14-15-26(30(38)19-25)34(41)40(17-16-22-8-4-3-5-9-22)24-11-6-10-23(18-24)35(42)43/h3-15,18-19,21H,16-17,20H2,1-2H3,(H,42,43).

What are the key properties of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid?

3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid has a molecular weight of 663.99 g/mol, XLogP of 9.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-(2-phenylethyl)amino]benzoic acid is sourced from PubChem (CID 24757444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).