2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid

C26H22Cl2FNO4 — CID 110161439

About 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid

2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 110161439) has the molecular formula C26H22Cl2FNO4 and a molecular weight of 502.37 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• PubChem CID: 110161439
• Molecular Formula: C26H22Cl2FNO4
• Molecular Weight: 502.37 g/mol
• Exact Mass: 501.09
• IUPAC Name: 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• SMILES: CC1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc2O1
• InChI: InChI=1S/C26H22Cl2FNO4/c1-26(12-16-2-6-20(27)7-3-16)13-19-10-17(5-9-23(19)34-26)25(33)30(15-24(31)32)14-18-4-8-21(29)11-22(18)28/h2-11H,12-15H2,1H3,(H,31,32)
• InChIKey: REWREEAWIUADQD-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 110161439) is 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is CC1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc2O1.

What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The InChIKey is REWREEAWIUADQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FNO4/c1-26(12-16-2-6-20(27)7-3-16)13-19-10-17(5-9-23(19)34-26)25(33)30(15-24(31)32)14-18-4-8-21(29)11-22(18)28/h2-11H,12-15H2,1H3,(H,31,32).

What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 502.37 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 110161439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).