2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid

C27H24ClF2NO5 — CID 125006318

About 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid

2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 125006318) has the molecular formula C27H24ClF2NO5 and a molecular weight of 515.94 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• PubChem CID: 125006318
• Molecular Formula: C27H24ClF2NO5
• Molecular Weight: 515.94 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• SMILES: COc1cc(C(=O)N(CC(=O)O)Cc2c(F)cccc2Cl)cc2c1O[C@@](C)(Cc1ccccc1F)C2
• InChI: InChI=1S/C27H24ClF2NO5/c1-27(12-16-6-3-4-8-21(16)29)13-18-10-17(11-23(35-2)25(18)36-27)26(34)31(15-24(32)33)14-19-20(28)7-5-9-22(19)30/h3-11H,12-15H2,1-2H3,(H,32,33)/t27-/m0/s1
• InChIKey: UFGOOAFMADIOBN-MHZLTWQESA-N
• XLogP: 5.29
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.94
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 125006318) is 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is COc1cc(C(=O)N(CC(=O)O)Cc2c(F)cccc2Cl)cc2c1O[C@@](C)(Cc1ccccc1F)C2.

What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The InChIKey is UFGOOAFMADIOBN-MHZLTWQESA-N. The full InChI is InChI=1S/C27H24ClF2NO5/c1-27(12-16-6-3-4-8-21(16)29)13-18-10-17(11-23(35-2)25(18)36-27)26(34)31(15-24(32)33)14-19-20(28)7-5-9-22(19)30/h3-11H,12-15H2,1-2H3,(H,32,33)/t27-/m0/s1.

What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 515.94 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chloro-6-fluorophenyl)methyl-[(2R)-2-[(2-fluorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 125006318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).