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

C25H21ClN2O4 — CID 70689410

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

2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid (PubChem CID 70689410) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is 2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
• PubChem CID: 70689410
• Molecular Formula: C25H21ClN2O4
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.12
• IUPAC Name: 2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid
• SMILES: COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2cccc(Cl)c2)c2ccccc21
• InChI: InChI=1S/C25H21ClN2O4/c1-32-22-10-9-16(13-24(30)31)12-20(22)25-19-7-2-3-8-21(19)28(23(29)14-27-25)15-17-5-4-6-18(26)11-17/h2-12H,13-15H2,1H3,(H,30,31)
• InChIKey: NXCDZFUIBFSZSA-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid (CID 70689410) is 2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid.

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

The canonical SMILES for 2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1C1=NCC(=O)N(Cc2cccc(Cl)c2)c2ccccc21.

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

The InChIKey is NXCDZFUIBFSZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-32-22-10-9-16(13-24(30)31)12-20(22)25-19-7-2-3-8-21(19)28(23(29)14-27-25)15-17-5-4-6-18(26)11-17/h2-12H,13-15H2,1H3,(H,30,31).

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

2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 448.91 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[(3-chlorophenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 70689410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).