2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid

C30H31F2NO4 — CID 110165317

About 2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid

2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (PubChem CID 110165317) has the molecular formula C30H31F2NO4 and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• PubChem CID: 110165317
• Molecular Formula: C30H31F2NO4
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.22
• IUPAC Name: 2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• SMILES: CC(C)c1ccc(CC2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4cccc(F)c4F)ccc3O2)cc1
• InChI: InChI=1S/C30H31F2NO4/c1-19(2)22-10-7-20(8-11-22)15-30(3)16-24-13-21(9-12-26(24)37-30)14-27(34)33(18-28(35)36)17-23-5-4-6-25(31)29(23)32/h4-13,19H,14-18H2,1-3H3,(H,35,36)
• InChIKey: FHHDMYNPLUVJQJ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (CID 110165317) is 2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

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

The canonical SMILES for 2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is CC(C)c1ccc(CC2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4cccc(F)c4F)ccc3O2)cc1.

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

The InChIKey is FHHDMYNPLUVJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2NO4/c1-19(2)22-10-7-20(8-11-22)15-30(3)16-24-13-21(9-12-26(24)37-30)14-27(34)33(18-28(35)36)17-23-5-4-6-25(31)29(23)32/h4-13,19H,14-18H2,1-3H3,(H,35,36).

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

2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid has a molecular weight of 507.58 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 110165317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).