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

C27H26ClNO4 — CID 132767639

IUPAC2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC(C)(Cc2cccc(Cl)c2)O3)cc1
InChIInChI=1S/C27H26ClNO4/c1-18-6-8-19(9-7-18)16-29(17-25(30)31)26(32)21-10-11-24-22(13-21)15-27(2,33-24)14-20-4-3-5-23(28)12-20/h3-13H,14-17H2,1-2H3,(H,30,31)
InChIKeyZELBQOGOGJRSGA-UHFFFAOYSA-N
MW463.96 g/mol
LogP5.31
Rot. Bonds7

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

2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid (PubChem CID 132767639) has the molecular formula C27H26ClNO4 and a molecular weight of 463.96 g/mol. Its IUPAC name is 2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid
PubChem CID132767639
Molecular FormulaC27H26ClNO4
Molecular Weight463.96 g/mol
Exact Mass463.16
IUPAC Name2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC(C)(Cc2cccc(Cl)c2)O3)cc1
InChIInChI=1S/C27H26ClNO4/c1-18-6-8-19(9-7-18)16-29(17-25(30)31)26(32)21-10-11-24-22(13-21)15-27(2,33-24)14-20-4-3-5-23(28)12-20/h3-13H,14-17H2,1-2H3,(H,30,31)
InChIKeyZELBQOGOGJRSGA-UHFFFAOYSA-N
XLogP5.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.96
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid (CID 132767639) is 2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)C(=O)c2ccc3c(c2)CC(C)(Cc2cccc(Cl)c2)O3)cc1.
What is the InChIKey of 2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid?
The InChIKey is ZELBQOGOGJRSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO4/c1-18-6-8-19(9-7-18)16-29(17-25(30)31)26(32)21-10-11-24-22(13-21)15-27(2,33-24)14-20-4-3-5-23(28)12-20/h3-13H,14-17H2,1-2H3,(H,30,31).
What are the key properties of 2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid?
2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid has a molecular weight of 463.96 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-chlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[(4-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 132767639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).