2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid

C27H25ClN2O4 — CID 22046768

About 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid

2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid (PubChem CID 22046768) has the molecular formula C27H25ClN2O4 and a molecular weight of 476.96 g/mol. Its IUPAC name is 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
• PubChem CID: 22046768
• Molecular Formula: C27H25ClN2O4
• Molecular Weight: 476.96 g/mol
• Exact Mass: 476.15
• IUPAC Name: 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid
• SMILES: CC(C)(C)c1ccc2c(c1)C(=O)N(C(C(=O)O)c1ccccc1)C(c1ccc(Cl)cc1)C(=O)N2
• InChI: InChI=1S/C27H25ClN2O4/c1-27(2,3)18-11-14-21-20(15-18)25(32)30(23(26(33)34)16-7-5-4-6-8-16)22(24(31)29-21)17-9-12-19(28)13-10-17/h4-15,22-23H,1-3H3,(H,29,31)(H,33,34)
• InChIKey: XGKRZUYJIOBZQW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.96
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?

The IUPAC name of 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid (CID 22046768) is 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid is CC(C)(C)c1ccc2c(c1)C(=O)N(C(C(=O)O)c1ccccc1)C(c1ccc(Cl)cc1)C(=O)N2.

What is the InChIKey of 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?

The InChIKey is XGKRZUYJIOBZQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4/c1-27(2,3)18-11-14-21-20(15-18)25(32)30(23(26(33)34)16-7-5-4-6-8-16)22(24(31)29-21)17-9-12-19(28)13-10-17/h4-15,22-23H,1-3H3,(H,29,31)(H,33,34).

What are the key properties of 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid?

2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid has a molecular weight of 476.96 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-tert-butyl-3-(4-chlorophenyl)-2,5-dioxo-1,3-dihydro-1,4-benzodiazepin-4-yl]-2-phenylacetic acid is sourced from PubChem (CID 22046768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).