3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C24H20ClIN2O3 — CID 10165993

About 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione

3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 10165993) has the molecular formula C24H20ClIN2O3 and a molecular weight of 546.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
• PubChem CID: 10165993
• Molecular Formula: C24H20ClIN2O3
• Molecular Weight: 546.79 g/mol
• Exact Mass: 546.02
• IUPAC Name: 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
• SMILES: O=C1Nc2ccc(I)cc2C(=O)N(C(CCO)c2ccccc2)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C24H20ClIN2O3/c25-17-8-6-16(7-9-17)22-23(30)27-20-11-10-18(26)14-19(20)24(31)28(22)21(12-13-29)15-4-2-1-3-5-15/h1-11,14,21-22,29H,12-13H2,(H,27,30)
• InChIKey: PLYJZQCCQJIAMU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.79
LogP ≤ 5	5.20
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)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

The IUPAC name of 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 10165993) is 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

What is the SMILES notation for 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

The canonical SMILES for 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione is O=C1Nc2ccc(I)cc2C(=O)N(C(CCO)c2ccccc2)C1c1ccc(Cl)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

The InChIKey is PLYJZQCCQJIAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClIN2O3/c25-17-8-6-16(7-9-17)22-23(30)27-20-11-10-18(26)14-19(20)24(31)28(22)21(12-13-29)15-4-2-1-3-5-15/h1-11,14,21-22,29H,12-13H2,(H,27,30).

What are the key properties of 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 546.79 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-4-(3-hydroxy-1-phenylpropyl)-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 10165993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).