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

C30H32ClNO4 — CID 110161436

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

2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid (PubChem CID 110161436) has the molecular formula C30H32ClNO4 and a molecular weight of 506.04 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• PubChem CID: 110161436
• Molecular Formula: C30H32ClNO4
• Molecular Weight: 506.04 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid
• SMILES: CC(C)c1ccc(CC2(C)Cc3cc(C(=O)N(CCc4ccc(Cl)cc4)CC(=O)O)ccc3O2)cc1
• InChI: InChI=1S/C30H32ClNO4/c1-20(2)23-8-4-22(5-9-23)17-30(3)18-25-16-24(10-13-27(25)36-30)29(35)32(19-28(33)34)15-14-21-6-11-26(31)12-7-21/h4-13,16,20H,14-15,17-19H2,1-3H3,(H,33,34)
• InChIKey: APBZHFIRCCCRLB-UHFFFAOYSA-N
• XLogP: 6.17
• 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	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid (CID 110161436) is 2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid.

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

The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid is CC(C)c1ccc(CC2(C)Cc3cc(C(=O)N(CCc4ccc(Cl)cc4)CC(=O)O)ccc3O2)cc1.

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

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

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

2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid has a molecular weight of 506.04 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-chlorophenyl)ethyl-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-carbonyl]amino]acetic acid is sourced from PubChem (CID 110161436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).