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

C30H32FNO5 — CID 132768710

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

2-[[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid (PubChem CID 132768710) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is 2-[[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
• PubChem CID: 132768710
• Molecular Formula: C30H32FNO5
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.23
• IUPAC Name: 2-[[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid
• SMILES: CC(C)Oc1cccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)CC(C)(Cc2ccccc2F)O3)c1
• InChI: InChI=1S/C30H32FNO5/c1-20(2)36-25-9-6-7-22(14-25)18-32(19-29(34)35)28(33)15-21-11-12-27-24(13-21)17-30(3,37-27)16-23-8-4-5-10-26(23)31/h4-14,20H,15-19H2,1-3H3,(H,34,35)
• InChIKey: PCJZDMFHQXWHLP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid (CID 132768710) is 2-[[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid.

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

The canonical SMILES for 2-[[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid is CC(C)Oc1cccc(CN(CC(=O)O)C(=O)Cc2ccc3c(c2)CC(C)(Cc2ccccc2F)O3)c1.

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

The InChIKey is PCJZDMFHQXWHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO5/c1-20(2)36-25-9-6-7-22(14-25)18-32(19-29(34)35)28(33)15-21-11-12-27-24(13-21)17-30(3,37-27)16-23-8-4-5-10-26(23)31/h4-14,20H,15-19H2,1-3H3,(H,34,35).

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

2-[[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid has a molecular weight of 505.59 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-propan-2-yloxyphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 132768710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).