3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid

C26H19Cl2IN2O6 — CID 22046890

IUPAC3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIInChI=1S/C26H19Cl2IN2O6/c27-16-5-1-14(2-6-16)22-25(35)30(12-11-21(32)33)20-10-9-18(29)13-19(20)24(34)31(22)23(26(36)37)15-3-7-17(28)8-4-15/h1-10,13,22-23H,11-12H2,(H,32,33)(H,36,37)
InChIKeyFELRJPIAMHMGEQ-UHFFFAOYSA-N
MW653.26 g/mol
LogP5.43
Rot. Bonds7

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

3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid (PubChem CID 22046890) has the molecular formula C26H19Cl2IN2O6 and a molecular weight of 653.26 g/mol. Its IUPAC name is 3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
PubChem CID22046890
Molecular FormulaC26H19Cl2IN2O6
Molecular Weight653.26 g/mol
Exact Mass651.97
IUPAC Name3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIInChI=1S/C26H19Cl2IN2O6/c27-16-5-1-14(2-6-16)22-25(35)30(12-11-21(32)33)20-10-9-18(29)13-19(20)24(34)31(22)23(26(36)37)15-3-7-17(28)8-4-15/h1-10,13,22-23H,11-12H2,(H,32,33)(H,36,37)
InChIKeyFELRJPIAMHMGEQ-UHFFFAOYSA-N
XLogP5.43
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.26
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid (CID 22046890) is 3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid is O=C(O)CCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21.
What is the InChIKey of 3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid?
The InChIKey is FELRJPIAMHMGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2IN2O6/c27-16-5-1-14(2-6-16)22-25(35)30(12-11-21(32)33)20-10-9-18(29)13-19(20)24(34)31(22)23(26(36)37)15-3-7-17(28)8-4-15/h1-10,13,22-23H,11-12H2,(H,32,33)(H,36,37).
What are the key properties of 3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid?
3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid has a molecular weight of 653.26 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[carboxy-(4-chlorophenyl)methyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]propanoic acid is sourced from PubChem (CID 22046890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).