2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid

C26H21Cl2IN2O6 — CID 21034371

About 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid

2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid (PubChem CID 21034371) has the molecular formula C26H21Cl2IN2O6 and a molecular weight of 655.27 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid
• PubChem CID: 21034371
• Molecular Formula: C26H21Cl2IN2O6
• Molecular Weight: 655.27 g/mol
• Exact Mass: 653.98
• IUPAC Name: 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid
• SMILES: O=C(O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(C[C@H](O)CO)C(=O)C1c1ccc(Cl)cc1
• InChI: InChI=1S/C26H21Cl2IN2O6/c27-16-5-1-14(2-6-16)22-25(35)30(12-19(33)13-32)21-10-9-18(29)11-20(21)24(34)31(22)23(26(36)37)15-3-7-17(28)8-4-15/h1-11,19,22-23,32-33H,12-13H2,(H,36,37)/t19-,22?,23?/m0/s1
• InChIKey: CVJUBSHSOYMZEN-BVVFMGSASA-N
• XLogP: 4.31
• TPSA: 118.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.27
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid?

The IUPAC name of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid (CID 21034371) is 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid.

What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid?

The canonical SMILES for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid is O=C(O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(C[C@H](O)CO)C(=O)C1c1ccc(Cl)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid?

The InChIKey is CVJUBSHSOYMZEN-BVVFMGSASA-N. The full InChI is InChI=1S/C26H21Cl2IN2O6/c27-16-5-1-14(2-6-16)22-25(35)30(12-19(33)13-32)21-10-9-18(29)11-20(21)24(34)31(22)23(26(36)37)15-3-7-17(28)8-4-15/h1-11,19,22-23,32-33H,12-13H2,(H,36,37)/t19-,22?,23?/m0/s1.

What are the key properties of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid?

2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid has a molecular weight of 655.27 g/mol, XLogP of 4.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-1-[(2S)-2,3-dihydroxypropyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid is sourced from PubChem (CID 21034371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).