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

C34H27Cl3N2O5 — CID 24757276

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

3-[benzyl-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid (PubChem CID 24757276) has the molecular formula C34H27Cl3N2O5 and a molecular weight of 649.96 g/mol. Its IUPAC name is 3-[benzyl-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
• PubChem CID: 24757276
• Molecular Formula: C34H27Cl3N2O5
• Molecular Weight: 649.96 g/mol
• Exact Mass: 648.10
• IUPAC Name: 3-[benzyl-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
• SMILES: CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C(=O)O)c2)c(Cl)c1
• InChI: InChI=1S/C34H27Cl3N2O5/c1-20(2)32-26(31(38-44-32)30-27(35)12-7-13-28(30)36)19-43-24-14-15-25(29(37)17-24)33(40)39(18-21-8-4-3-5-9-21)23-11-6-10-22(16-23)34(41)42/h3-17,20H,18-19H2,1-2H3,(H,41,42)
• InChIKey: IJXLNFOPUCHASQ-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.96
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[benzyl-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid (CID 24757276) is 3-[benzyl-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid.

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

The canonical SMILES for 3-[benzyl-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C(=O)N(Cc2ccccc2)c2cccc(C(=O)O)c2)c(Cl)c1.

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

The InChIKey is IJXLNFOPUCHASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27Cl3N2O5/c1-20(2)32-26(31(38-44-32)30-27(35)12-7-13-28(30)36)19-43-24-14-15-25(29(37)17-24)33(40)39(18-21-8-4-3-5-9-21)23-11-6-10-22(16-23)34(41)42/h3-17,20H,18-19H2,1-2H3,(H,41,42).

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

3-[benzyl-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid has a molecular weight of 649.96 g/mol, XLogP of 9.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 24757276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).