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

C27H24Cl2FNO4 — CID 124980035

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

2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid (PubChem CID 124980035) has the molecular formula C27H24Cl2FNO4 and a molecular weight of 516.40 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid
• PubChem CID: 124980035
• Molecular Formula: C27H24Cl2FNO4
• Molecular Weight: 516.40 g/mol
• Exact Mass: 515.11
• IUPAC Name: 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid
• SMILES: C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1
• InChI: InChI=1S/C27H24Cl2FNO4/c1-27(13-18-5-7-22(29)23(30)11-18)14-20-9-17(6-8-24(20)35-27)12-25(32)31(16-26(33)34)15-19-3-2-4-21(28)10-19/h2-11H,12-16H2,1H3,(H,33,34)/t27-/m1/s1
• InChIKey: MFZWHAVTMBBDIS-HHHXNRCGSA-N
• XLogP: 5.72
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.40
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid (CID 124980035) is 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid is C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1.

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

The InChIKey is MFZWHAVTMBBDIS-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H24Cl2FNO4/c1-27(13-18-5-7-22(29)23(30)11-18)14-20-9-17(6-8-24(20)35-27)12-25(32)31(16-26(33)34)15-19-3-2-4-21(28)10-19/h2-11H,12-16H2,1H3,(H,33,34)/t27-/m1/s1.

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

2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid has a molecular weight of 516.40 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 124980035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).