4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide

C32H33ClN4O5P+ — CID 69368314

About 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide

4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide (PubChem CID 69368314) has the molecular formula C32H33ClN4O5P+ and a molecular weight of 620.07 g/mol. Its IUPAC name is 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide
• PubChem CID: 69368314
• Molecular Formula: C32H33ClN4O5P+
• Molecular Weight: 620.07 g/mol
• Exact Mass: 619.19
• IUPAC Name: 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide
• SMILES: CC1CC(C)O[P+](O)(Cc2ccc(NC(=O)CCCc3oc(-n4cnc5ccccc54)nc3-c3ccc(Cl)cc3)cc2)O1
• InChI: InChI=1S/C32H32ClN4O5P/c1-21-18-22(2)42-43(39,41-21)19-23-10-16-26(17-11-23)35-30(38)9-5-8-29-31(24-12-14-25(33)15-13-24)36-32(40-29)37-20-34-27-6-3-4-7-28(27)37/h3-4,6-7,10-17,20-22,39H,5,8-9,18-19H2,1-2H3/p+1
• InChIKey: GYRLHDVFCAKTNI-UHFFFAOYSA-O
• XLogP: 7.76
• TPSA: 111.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.07
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide?

The IUPAC name of 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide (CID 69368314) is 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide.

What is the SMILES notation for 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide?

The canonical SMILES for 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide is CC1CC(C)O[P+](O)(Cc2ccc(NC(=O)CCCc3oc(-n4cnc5ccccc54)nc3-c3ccc(Cl)cc3)cc2)O1.

What is the InChIKey of 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide?

The InChIKey is GYRLHDVFCAKTNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H32ClN4O5P/c1-21-18-22(2)42-43(39,41-21)19-23-10-16-26(17-11-23)35-30(38)9-5-8-29-31(24-12-14-25(33)15-13-24)36-32(40-29)37-20-34-27-6-3-4-7-28(27)37/h3-4,6-7,10-17,20-22,39H,5,8-9,18-19H2,1-2H3/p+1.

What are the key properties of 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide?

4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide has a molecular weight of 620.07 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[4-[(2-hydroxy-4,6-dimethyl-1,3,2-dioxaphosphinan-2-ium-2-yl)methyl]phenyl]butanamide is sourced from PubChem (CID 69368314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).