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

C36H23Cl3N2O5 — CID 24776367

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

3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid (PubChem CID 24776367) has the molecular formula C36H23Cl3N2O5 and a molecular weight of 669.95 g/mol. Its IUPAC name is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
• PubChem CID: 24776367
• Molecular Formula: C36H23Cl3N2O5
• Molecular Weight: 669.95 g/mol
• Exact Mass: 668.07
• IUPAC Name: 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid
• SMILES: O=C(O)c1cccc(NC(=O)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc(-c4ccccc4)cc3)cc2Cl)c1
• InChI: InChI=1S/C36H23Cl3N2O5/c37-29-10-5-11-30(38)32(29)33-28(34(46-41-33)23-14-12-22(13-15-23)21-6-2-1-3-7-21)20-45-26-16-17-27(31(39)19-26)35(42)40-25-9-4-8-24(18-25)36(43)44/h1-19H,20H2,(H,40,42)(H,43,44)
• InChIKey: MTKXOBLNUXRWGQ-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.95
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid (CID 24776367) is 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid.

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

The canonical SMILES for 3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid is O=C(O)c1cccc(NC(=O)c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3-c3ccc(-c4ccccc4)cc3)cc2Cl)c1.

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

The InChIKey is MTKXOBLNUXRWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23Cl3N2O5/c37-29-10-5-11-30(38)32(29)33-28(34(46-41-33)23-14-12-22(13-15-23)21-6-2-1-3-7-21)20-45-26-16-17-27(31(39)19-26)35(42)40-25-9-4-8-24(18-25)36(43)44/h1-19H,20H2,(H,40,42)(H,43,44).

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

3-[[2-chloro-4-[[3-(2,6-dichlorophenyl)-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid has a molecular weight of 669.95 g/mol, XLogP of 10.17, 9 rotatable bonds, 2 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-(4-phenylphenyl)-1,2-oxazol-4-yl]methoxy]benzoyl]amino]benzoic acid is sourced from PubChem (CID 24776367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).