2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid

C26H26ClNO3 — CID 11224344

IUPAC2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid
SMILESCc1ccc(-c2ccc3c(c2)COC3(CCN(C)CC(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClNO3/c1-18-3-5-19(6-4-18)20-7-12-24-21(15-20)17-31-26(24,13-14-28(2)16-25(29)30)22-8-10-23(27)11-9-22/h3-12,15H,13-14,16-17H2,1-2H3,(H,29,30)
InChIKeyXZXYHJXXPDAAJR-UHFFFAOYSA-N
MW435.95 g/mol
LogP5.50
Rot. Bonds7

About 2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid

2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid (PubChem CID 11224344) has the molecular formula C26H26ClNO3 and a molecular weight of 435.95 g/mol. Its IUPAC name is 2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid
PubChem CID11224344
Molecular FormulaC26H26ClNO3
Molecular Weight435.95 g/mol
Exact Mass435.16
IUPAC Name2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid
SMILESCc1ccc(-c2ccc3c(c2)COC3(CCN(C)CC(=O)O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H26ClNO3/c1-18-3-5-19(6-4-18)20-7-12-24-21(15-20)17-31-26(24,13-14-28(2)16-25(29)30)22-8-10-23(27)11-9-22/h3-12,15H,13-14,16-17H2,1-2H3,(H,29,30)
InChIKeyXZXYHJXXPDAAJR-UHFFFAOYSA-N
XLogP5.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.95
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid?
The IUPAC name of 2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid (CID 11224344) is 2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid.
What is the SMILES notation for 2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid?
The canonical SMILES for 2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid is Cc1ccc(-c2ccc3c(c2)COC3(CCN(C)CC(=O)O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid?
The InChIKey is XZXYHJXXPDAAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO3/c1-18-3-5-19(6-4-18)20-7-12-24-21(15-20)17-31-26(24,13-14-28(2)16-25(29)30)22-8-10-23(27)11-9-22/h3-12,15H,13-14,16-17H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid?
2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid has a molecular weight of 435.95 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(4-chlorophenyl)-5-(4-methylphenyl)-3H-2-benzofuran-1-yl]ethyl-methylamino]acetic acid is sourced from PubChem (CID 11224344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).