2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid

C28H26BrClFNO4 — CID 124958554

About 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid

2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid (PubChem CID 124958554) has the molecular formula C28H26BrClFNO4 and a molecular weight of 574.87 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid
• PubChem CID: 124958554
• Molecular Formula: C28H26BrClFNO4
• Molecular Weight: 574.87 g/mol
• Exact Mass: 573.07
• IUPAC Name: 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid
• SMILES: C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1
• InChI: InChI=1S/C28H26BrClFNO4/c1-28(14-19-2-8-23(30)9-3-19)15-21-12-18(4-10-25(21)36-28)5-11-26(33)32(17-27(34)35)16-20-6-7-22(29)13-24(20)31/h2-4,6-10,12-13H,5,11,14-17H2,1H3,(H,34,35)/t28-/m0/s1
• InChIKey: GHFDDZKFCQLDMN-NDEPHWFRSA-N
• XLogP: 6.22
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.87
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid (CID 124958554) is 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid.

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

The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid is C[C@]1(Cc2ccc(Cl)cc2)Cc2cc(CCC(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2O1.

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

The InChIKey is GHFDDZKFCQLDMN-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26BrClFNO4/c1-28(14-19-2-8-23(30)9-3-19)15-21-12-18(4-10-25(21)36-28)5-11-26(33)32(17-27(34)35)16-20-6-7-22(29)13-24(20)31/h2-4,6-10,12-13H,5,11,14-17H2,1H3,(H,34,35)/t28-/m0/s1.

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

2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid has a molecular weight of 574.87 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromo-2-fluorophenyl)methyl-[3-[(2S)-2-[(4-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl]amino]acetic acid is sourced from PubChem (CID 124958554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).