3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid

C24H19Cl2IN2O3 — CID 22046848

About 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid

3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid (PubChem CID 22046848) has the molecular formula C24H19Cl2IN2O3 and a molecular weight of 581.24 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid
• PubChem CID: 22046848
• Molecular Formula: C24H19Cl2IN2O3
• Molecular Weight: 581.24 g/mol
• Exact Mass: 579.98
• IUPAC Name: 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid
• SMILES: O=C(O)CC(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NCC1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H19Cl2IN2O3/c25-16-5-1-14(2-6-16)21(12-23(30)31)29-22(15-3-7-17(26)8-4-15)13-28-20-10-9-18(27)11-19(20)24(29)32/h1-11,21-22,28H,12-13H2,(H,30,31)
• InChIKey: KCRDQMIGZLFNPN-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.24
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid?

The IUPAC name of 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid (CID 22046848) is 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid.

What is the SMILES notation for 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid?

The canonical SMILES for 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid is O=C(O)CC(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NCC1c1ccc(Cl)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid?

The InChIKey is KCRDQMIGZLFNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2IN2O3/c25-16-5-1-14(2-6-16)21(12-23(30)31)29-22(15-3-7-17(26)8-4-15)13-28-20-10-9-18(27)11-19(20)24(29)32/h1-11,21-22,28H,12-13H2,(H,30,31).

What are the key properties of 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid?

3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid has a molecular weight of 581.24 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-7-iodo-5-oxo-2,3-dihydro-1H-1,4-benzodiazepin-4-yl]propanoic acid is sourced from PubChem (CID 22046848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).