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

C27H23Cl2F2NO4 — CID 110165343

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

2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (PubChem CID 110165343) has the molecular formula C27H23Cl2F2NO4 and a molecular weight of 534.39 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• PubChem CID: 110165343
• Molecular Formula: C27H23Cl2F2NO4
• Molecular Weight: 534.39 g/mol
• Exact Mass: 533.10
• IUPAC Name: 2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• SMILES: CC1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc2O1
• InChI: InChI=1S/C27H23Cl2F2NO4/c1-27(12-17-2-6-21(28)23(31)9-17)13-19-8-16(3-7-24(19)36-27)10-25(33)32(15-26(34)35)14-18-4-5-20(30)11-22(18)29/h2-9,11H,10,12-15H2,1H3,(H,34,35)
• InChIKey: ILCINPDGFUQVIR-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.39
LogP ≤ 5	5.86
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-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (CID 110165343) is 2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

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

The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is CC1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3ccc(F)cc3Cl)ccc2O1.

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

The InChIKey is ILCINPDGFUQVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F2NO4/c1-27(12-17-2-6-21(28)23(31)9-17)13-19-8-16(3-7-24(19)36-27)10-25(33)32(15-26(34)35)14-18-4-5-20(30)11-22(18)29/h2-9,11H,10,12-15H2,1H3,(H,34,35).

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

2-[(2-chloro-4-fluorophenyl)methyl-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid has a molecular weight of 534.39 g/mol, XLogP of 5.86, 8 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-[2-[2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 110165343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).