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

C27H25ClFNO4 — CID 110165294

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

2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid (PubChem CID 110165294) has the molecular formula C27H25ClFNO4 and a molecular weight of 481.95 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid
• PubChem CID: 110165294
• Molecular Formula: C27H25ClFNO4
• Molecular Weight: 481.95 g/mol
• Exact Mass: 481.15
• IUPAC Name: 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid
• SMILES: CC1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCc3ccccc3F)CC(=O)O)ccc2O1
• InChI: InChI=1S/C27H25ClFNO4/c1-27(15-18-6-9-22(28)10-7-18)16-21-14-20(8-11-24(21)34-27)26(33)30(17-25(31)32)13-12-19-4-2-3-5-23(19)29/h2-11,14H,12-13,15-17H2,1H3,(H,31,32)
• InChIKey: JCOBQKHXUNTIQQ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.95
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid (CID 110165294) is 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid is CC1(Cc2ccc(Cl)cc2)Cc2cc(C(=O)N(CCc3ccccc3F)CC(=O)O)ccc2O1.

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

The InChIKey is JCOBQKHXUNTIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFNO4/c1-27(15-18-6-9-22(28)10-7-18)16-21-14-20(8-11-24(21)34-27)26(33)30(17-25(31)32)13-12-19-4-2-3-5-23(19)29/h2-11,14H,12-13,15-17H2,1H3,(H,31,32).

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

2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid has a molecular weight of 481.95 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[2-(2-fluorophenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 110165294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).