2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid

C27H24Cl2FNO5 — CID 110077100

About 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid

2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 110077100) has the molecular formula C27H24Cl2FNO5 and a molecular weight of 532.40 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• PubChem CID: 110077100
• Molecular Formula: C27H24Cl2FNO5
• Molecular Weight: 532.40 g/mol
• Exact Mass: 531.10
• IUPAC Name: 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• SMILES: COc1cc(C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2
• InChI: InChI=1S/C27H24Cl2FNO5/c1-27(12-16-3-6-20(28)7-4-16)13-19-10-18(11-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-17-5-8-22(30)21(29)9-17/h3-11H,12-15H2,1-2H3,(H,32,33)
• InChIKey: SJRNSWKGTHPQRL-UHFFFAOYSA-N
• XLogP: 5.80
• 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	532.40
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 110077100) is 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is COc1cc(C(=O)N(CC(=O)O)Cc2ccc(F)c(Cl)c2)cc2c1OC(C)(Cc1ccc(Cl)cc1)C2.

What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

The InChIKey is SJRNSWKGTHPQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2FNO5/c1-27(12-16-3-6-20(28)7-4-16)13-19-10-18(11-23(35-2)25(19)36-27)26(34)31(15-24(32)33)14-17-5-8-22(30)21(29)9-17/h3-11H,12-15H2,1-2H3,(H,32,33).

What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid?

2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 532.40 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(4-chlorophenyl)methyl]-7-methoxy-2-methyl-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 110077100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).