2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid

C25H20Cl2N2O4 — CID 70695721

About 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid

2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid (PubChem CID 70695721) has the molecular formula C25H20Cl2N2O4 and a molecular weight of 483.35 g/mol. Its IUPAC name is 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
• PubChem CID: 70695721
• Molecular Formula: C25H20Cl2N2O4
• Molecular Weight: 483.35 g/mol
• Exact Mass: 482.08
• IUPAC Name: 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
• SMILES: COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21
• InChI: InChI=1S/C25H20Cl2N2O4/c1-33-22-9-6-15(11-24(31)32)10-19(22)25-18-4-2-3-5-21(18)29(23(30)13-28-25)14-16-7-8-17(26)12-20(16)27/h2-10,12H,11,13-14H2,1H3,(H,31,32)
• InChIKey: VXEXWVJANXORJO-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.35
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?

The IUPAC name of 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid (CID 70695721) is 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid.

What is the SMILES notation for 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?

The canonical SMILES for 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2ccc(Cl)cc2Cl)c2ccccc21.

What is the InChIKey of 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?

The InChIKey is VXEXWVJANXORJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N2O4/c1-33-22-9-6-15(11-24(31)32)10-19(22)25-18-4-2-3-5-21(18)29(23(30)13-28-25)14-16-7-8-17(26)12-20(16)27/h2-10,12H,11,13-14H2,1H3,(H,31,32).

What are the key properties of 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid?

2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 483.35 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 70695721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).