3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid

C30H32ClNO4 — CID 132773970

About 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid

3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid (PubChem CID 132773970) has the molecular formula C30H32ClNO4 and a molecular weight of 506.04 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
• PubChem CID: 132773970
• Molecular Formula: C30H32ClNO4
• Molecular Weight: 506.04 g/mol
• Exact Mass: 505.20
• IUPAC Name: 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid
• SMILES: CC(C)c1ccc(CC2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4Cl)ccc3O2)cc1
• InChI: InChI=1S/C30H32ClNO4/c1-20(2)22-10-8-21(9-11-22)17-30(3)18-25-16-23(12-13-27(25)36-30)29(35)32(15-14-28(33)34)19-24-6-4-5-7-26(24)31/h4-13,16,20H,14-15,17-19H2,1-3H3,(H,33,34)
• InChIKey: LRCNXOGEJPPPTI-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.04
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid (CID 132773970) is 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid is CC(C)c1ccc(CC2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4Cl)ccc3O2)cc1.

What is the InChIKey of 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

The InChIKey is LRCNXOGEJPPPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO4/c1-20(2)22-10-8-21(9-11-22)17-30(3)18-25-16-23(12-13-27(25)36-30)29(35)32(15-14-28(33)34)19-24-6-4-5-7-26(24)31/h4-13,16,20H,14-15,17-19H2,1-3H3,(H,33,34).

What are the key properties of 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid?

3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid has a molecular weight of 506.04 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 132773970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).