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

C24H17Cl2IN2O4 — CID 22046756

IUPAC2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid
SMILESCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIInChI=1S/C24H17Cl2IN2O4/c1-28-19-11-10-17(27)12-18(19)22(30)29(20(23(28)31)13-2-6-15(25)7-3-13)21(24(32)33)14-4-8-16(26)9-5-14/h2-12,20-21H,1H3,(H,32,33)
InChIKeyNFQDVKDBCGSJQN-UHFFFAOYSA-N
MW595.22 g/mol
LogP5.58
Rot. Bonds4

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

2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid (PubChem CID 22046756) has the molecular formula C24H17Cl2IN2O4 and a molecular weight of 595.22 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid
PubChem CID22046756
Molecular FormulaC24H17Cl2IN2O4
Molecular Weight595.22 g/mol
Exact Mass593.96
IUPAC Name2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid
SMILESCN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21
InChIInChI=1S/C24H17Cl2IN2O4/c1-28-19-11-10-17(27)12-18(19)22(30)29(20(23(28)31)13-2-6-15(25)7-3-13)21(24(32)33)14-4-8-16(26)9-5-14/h2-12,20-21H,1H3,(H,32,33)
InChIKeyNFQDVKDBCGSJQN-UHFFFAOYSA-N
XLogP5.58
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.22
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid (CID 22046756) is 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid is CN1C(=O)C(c2ccc(Cl)cc2)N(C(C(=O)O)c2ccc(Cl)cc2)C(=O)c2cc(I)ccc21.
What is the InChIKey of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid?
The InChIKey is NFQDVKDBCGSJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2IN2O4/c1-28-19-11-10-17(27)12-18(19)22(30)29(20(23(28)31)13-2-6-15(25)7-3-13)21(24(32)33)14-4-8-16(26)9-5-14/h2-12,20-21H,1H3,(H,32,33).
What are the key properties of 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid?
2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid has a molecular weight of 595.22 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[3-(4-chlorophenyl)-7-iodo-1-methyl-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]acetic acid is sourced from PubChem (CID 22046756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).