2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide

C46H31Cl5IN5O7 — CID 87716158

About 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide

2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide (PubChem CID 87716158) has the molecular formula C46H31Cl5IN5O7 and a molecular weight of 1069.95 g/mol. Its IUPAC name is 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide
• PubChem CID: 87716158
• Molecular Formula: C46H31Cl5IN5O7
• Molecular Weight: 1069.95 g/mol
• Exact Mass: 1066.97
• IUPAC Name: 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide
• SMILES: NC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1.O=C(O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)ccc2NC(=O)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C23H15Cl3N2O4.C23H16Cl2IN3O3/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13;24-14-5-1-12(2-6-14)19(21(27)30)29-20(13-3-7-15(25)8-4-13)22(31)28-18-10-9-16(26)11-17(18)23(29)32/h1-11,19-20H,(H,27,29)(H,31,32);1-11,19-20H,(H2,27,30)(H,28,31)
• InChIKey: OGGVBQWZPLLEJI-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 179.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1069.95
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide?

The IUPAC name of 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide (CID 87716158) is 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide.

What is the SMILES notation for 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide?

The canonical SMILES for 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide is NC(=O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2NC(=O)C1c1ccc(Cl)cc1.O=C(O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(Cl)ccc2NC(=O)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide?

The InChIKey is OGGVBQWZPLLEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl3N2O4.C23H16Cl2IN3O3/c24-14-5-1-12(2-6-14)19-21(29)27-18-10-9-16(26)11-17(18)22(30)28(19)20(23(31)32)13-3-7-15(25)8-4-13;24-14-5-1-12(2-6-14)19(21(27)30)29-20(13-3-7-15(25)8-4-13)22(31)28-18-10-9-16(26)11-17(18)23(29)32/h1-11,19-20H,(H,27,29)(H,31,32);1-11,19-20H,(H2,27,30)(H,28,31).

What are the key properties of 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide?

2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide has a molecular weight of 1069.95 g/mol, XLogP of 10.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-chloro-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-(4-chlorophenyl)acetic acid;2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 87716158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).