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

C26H21Cl2F2NO4 — CID 124954265

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

2-[(2-chloro-4-fluorophenyl)methyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 124954265) has the molecular formula C26H21Cl2F2NO4 and a molecular weight of 520.36 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-chloro-4-fluorophenyl)methyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• PubChem CID: 124954265
• Molecular Formula: C26H21Cl2F2NO4
• Molecular Weight: 520.36 g/mol
• Exact Mass: 519.08
• IUPAC Name: 2-[(2-chloro-4-fluorophenyl)methyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• SMILES: C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc2O1
• InChI: InChI=1S/C26H21Cl2F2NO4/c1-26(11-15-2-6-20(27)22(30)8-15)12-18-9-16(4-7-23(18)35-26)25(34)31(14-24(32)33)13-17-3-5-19(29)10-21(17)28/h2-10H,11-14H2,1H3,(H,32,33)/t26-/m0/s1
• InChIKey: FBHVXOLTHVUQTO-SANMLTNESA-N
• XLogP: 5.93
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.36
LogP ≤ 5	5.93
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-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 124954265) is 2-[(2-chloro-4-fluorophenyl)methyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is C[C@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(C(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc2O1.

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

The InChIKey is FBHVXOLTHVUQTO-SANMLTNESA-N. The full InChI is InChI=1S/C26H21Cl2F2NO4/c1-26(11-15-2-6-20(27)22(30)8-15)12-18-9-16(4-7-23(18)35-26)25(34)31(14-24(32)33)13-17-3-5-19(29)10-21(17)28/h2-10H,11-14H2,1H3,(H,32,33)/t26-/m0/s1.

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

2-[(2-chloro-4-fluorophenyl)methyl-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 520.36 g/mol, XLogP of 5.93, 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-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 124954265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).