(3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione

C23H17Cl2IN2O3 — CID 90982150

About (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione

(3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione (PubChem CID 90982150) has the molecular formula C23H17Cl2IN2O3 and a molecular weight of 567.21 g/mol. Its IUPAC name is (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

Molecular Properties

• Compound Name: (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
• PubChem CID: 90982150
• Molecular Formula: C23H17Cl2IN2O3
• Molecular Weight: 567.21 g/mol
• Exact Mass: 565.97
• IUPAC Name: (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione
• SMILES: CC(c1ccc(Cl)cc1)[C@H]1C(=O)Nc2ccc(I)cc2C(=O)N1c1ccc(Cl)cc1O
• InChI: InChI=1S/C23H17Cl2IN2O3/c1-12(13-2-4-14(24)5-3-13)21-22(30)27-18-8-7-16(26)11-17(18)23(31)28(21)19-9-6-15(25)10-20(19)29/h2-12,21,29H,1H3,(H,27,30)/t12?,21-/m0/s1
• InChIKey: CNMWDSMUTSOYSK-FHQWGVRCSA-N
• XLogP: 6.07
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.21
LogP ≤ 5	6.07
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 (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

The IUPAC name of (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione (CID 90982150) is (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione.

What is the SMILES notation for (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

The canonical SMILES for (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione is CC(c1ccc(Cl)cc1)[C@H]1C(=O)Nc2ccc(I)cc2C(=O)N1c1ccc(Cl)cc1O.

What is the InChIKey of (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

The InChIKey is CNMWDSMUTSOYSK-FHQWGVRCSA-N. The full InChI is InChI=1S/C23H17Cl2IN2O3/c1-12(13-2-4-14(24)5-3-13)21-22(30)27-18-8-7-16(26)11-17(18)23(31)28(21)19-9-6-15(25)10-20(19)29/h2-12,21,29H,1H3,(H,27,30)/t12?,21-/m0/s1.

What are the key properties of (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione?

(3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione has a molecular weight of 567.21 g/mol, XLogP of 6.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(4-chloro-2-hydroxyphenyl)-3-[1-(4-chlorophenyl)ethyl]-7-iodo-1,3-dihydro-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 90982150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).