3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid

C30H30ClN4O5P — CID 21088557

About 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid

3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid (PubChem CID 21088557) has the molecular formula C30H30ClN4O5P and a molecular weight of 593.02 g/mol. Its IUPAC name is 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid
• PubChem CID: 21088557
• Molecular Formula: C30H30ClN4O5P
• Molecular Weight: 593.02 g/mol
• Exact Mass: 592.16
• IUPAC Name: 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid
• SMILES: CCC(CC)(c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2cccc(Cl)c2)cc1)P(=O)(O)O
• InChI: InChI=1S/C30H30ClN4O5P/c1-3-30(4-2,41(37,38)39)21-12-14-23(15-13-21)33-27(36)17-16-26-28(20-8-7-9-22(31)18-20)34-29(40-26)35-19-32-24-10-5-6-11-25(24)35/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,33,36)(H2,37,38,39)
• InChIKey: PEQNAZIUZJKJIS-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 130.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.02
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid?

The IUPAC name of 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid (CID 21088557) is 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid.

What is the SMILES notation for 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid?

The canonical SMILES for 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(NC(=O)CCc2oc(-n3cnc4ccccc43)nc2-c2cccc(Cl)c2)cc1)P(=O)(O)O.

What is the InChIKey of 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid?

The InChIKey is PEQNAZIUZJKJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN4O5P/c1-3-30(4-2,41(37,38)39)21-12-14-23(15-13-21)33-27(36)17-16-26-28(20-8-7-9-22(31)18-20)34-29(40-26)35-19-32-24-10-5-6-11-25(24)35/h5-15,18-19H,3-4,16-17H2,1-2H3,(H,33,36)(H2,37,38,39).

What are the key properties of 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid?

3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid has a molecular weight of 593.02 g/mol, XLogP of 7.10, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-(benzimidazol-1-yl)-4-(3-chlorophenyl)-1,3-oxazol-5-yl]propanoylamino]phenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 21088557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).