2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid

C27H24N2O4 — CID 53240432

IUPAC2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid
SMILESCc1ccc(C(=O)c2nc3ccccc3n2/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C27H24N2O4/c1-18-11-13-20(14-12-18)24(30)25-28-22-9-4-5-10-23(22)29(25)16-15-19-7-6-8-21(17-19)33-27(2,3)26(31)32/h4-17H,1-3H3,(H,31,32)/b16-15+
InChIKeyKIOTXDQBVLNGIE-FOCLMDBBSA-N
MW440.50 g/mol
LogP5.45
Rot. Bonds7

About 2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid

2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid (PubChem CID 53240432) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid
PubChem CID53240432
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid
SMILESCc1ccc(C(=O)c2nc3ccccc3n2/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
InChIInChI=1S/C27H24N2O4/c1-18-11-13-20(14-12-18)24(30)25-28-22-9-4-5-10-23(22)29(25)16-15-19-7-6-8-21(17-19)33-27(2,3)26(31)32/h4-17H,1-3H3,(H,31,32)/b16-15+
InChIKeyKIOTXDQBVLNGIE-FOCLMDBBSA-N
XLogP5.45
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid (CID 53240432) is 2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid is Cc1ccc(C(=O)c2nc3ccccc3n2/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1.
What is the InChIKey of 2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid?
The InChIKey is KIOTXDQBVLNGIE-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-18-11-13-20(14-12-18)24(30)25-28-22-9-4-5-10-23(22)29(25)16-15-19-7-6-8-21(17-19)33-27(2,3)26(31)32/h4-17H,1-3H3,(H,31,32)/b16-15+.
What are the key properties of 2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid?
2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid has a molecular weight of 440.50 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[(E)-2-[2-(4-methylbenzoyl)benzimidazol-1-yl]ethenyl]phenoxy]propanoic acid is sourced from PubChem (CID 53240432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).