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

C30H31ClFNO4 — CID 129457641

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

2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (PubChem CID 129457641) has the molecular formula C30H31ClFNO4 and a molecular weight of 524.03 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• PubChem CID: 129457641
• Molecular Formula: C30H31ClFNO4
• Molecular Weight: 524.03 g/mol
• Exact Mass: 523.19
• IUPAC Name: 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
• SMILES: CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4ccc(F)c(Cl)c4)ccc3O2)cc1
• InChI: InChI=1S/C30H31ClFNO4/c1-19(2)23-8-4-20(5-9-23)15-30(3)16-24-12-21(7-11-27(24)37-30)14-28(34)33(18-29(35)36)17-22-6-10-26(32)25(31)13-22/h4-13,19H,14-18H2,1-3H3,(H,35,36)/t30-/m1/s1
• InChIKey: QGPPYHOVWVNQBL-SSEXGKCCSA-N
• XLogP: 6.19
• 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	524.03
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid (CID 129457641) is 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid.

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

The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4ccc(F)c(Cl)c4)ccc3O2)cc1.

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

The InChIKey is QGPPYHOVWVNQBL-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H31ClFNO4/c1-19(2)23-8-4-20(5-9-23)15-30(3)16-24-12-21(7-11-27(24)37-30)14-28(34)33(18-29(35)36)17-22-6-10-26(32)25(31)13-22/h4-13,19H,14-18H2,1-3H3,(H,35,36)/t30-/m1/s1.

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

2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid has a molecular weight of 524.03 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 129457641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).