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

C30H27Cl3N2O5 — CID 24757275

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

3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-propylamino]benzoic acid (PubChem CID 24757275) has the molecular formula C30H27Cl3N2O5 and a molecular weight of 601.91 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]-propylamino]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]-propylamino]benzoic acid
• PubChem CID: 24757275
• Molecular Formula: C30H27Cl3N2O5
• Molecular Weight: 601.91 g/mol
• Exact Mass: 600.10
• IUPAC Name: 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-propylamino]benzoic acid
• SMILES: CCCN(C(=O)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1Cl)c1cccc(C(=O)O)c1
• InChI: InChI=1S/C30H27Cl3N2O5/c1-4-13-35(19-8-5-7-18(14-19)30(37)38)29(36)21-12-11-20(15-25(21)33)39-16-22-27(34-40-28(22)17(2)3)26-23(31)9-6-10-24(26)32/h5-12,14-15,17H,4,13,16H2,1-3H3,(H,37,38)
• InChIKey: OXSYMQGQTUQXLF-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.91
LogP ≤ 5	8.76
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]-propylamino]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]-propylamino]benzoic acid (CID 24757275) is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-propylamino]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]-propylamino]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]-propylamino]benzoic acid is CCCN(C(=O)c1ccc(OCc2c(-c3c(Cl)cccc3Cl)noc2C(C)C)cc1Cl)c1cccc(C(=O)O)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]-propylamino]benzoic acid?

The InChIKey is OXSYMQGQTUQXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl3N2O5/c1-4-13-35(19-8-5-7-18(14-19)30(37)38)29(36)21-12-11-20(15-25(21)33)39-16-22-27(34-40-28(22)17(2)3)26-23(31)9-6-10-24(26)32/h5-12,14-15,17H,4,13,16H2,1-3H3,(H,37,38).

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]-propylamino]benzoic acid?

3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzoyl]-propylamino]benzoic acid has a molecular weight of 601.91 g/mol, XLogP of 8.76, 10 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]-propylamino]benzoic acid is sourced from PubChem (CID 24757275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).