[1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid

C33H36N2O3 — CID 142901296

IUPAC[1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid
SMILESCC(C)C(=O)O.Cc1ccc(C(=O)c2nc3ccccc3n2CC/C=C/c2cccc(C3CCC3)c2)cc1
InChIInChI=1S/C29H28N2O.C4H8O2/c1-21-15-17-24(18-16-21)28(32)29-30-26-13-2-3-14-27(26)31(29)19-5-4-8-22-9-6-12-25(20-22)23-10-7-11-23;1-3(2)4(5)6/h2-4,6,8-9,12-18,20,23H,5,7,10-11,19H2,1H3;3H,1-2H3,(H,5,6)/b8-4+;
InChIKeyGYDSNWORVWEAAZ-ZFXMFRGYSA-N
MW508.66 g/mol
LogP7.67
Rot. Bonds8

About [1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid

[1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid (PubChem CID 142901296) has the molecular formula C33H36N2O3 and a molecular weight of 508.66 g/mol. Its IUPAC name is [1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid.

Molecular Properties

Compound Name[1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid
PubChem CID142901296
Molecular FormulaC33H36N2O3
Molecular Weight508.66 g/mol
Exact Mass508.27
IUPAC Name[1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid
SMILESCC(C)C(=O)O.Cc1ccc(C(=O)c2nc3ccccc3n2CC/C=C/c2cccc(C3CCC3)c2)cc1
InChIInChI=1S/C29H28N2O.C4H8O2/c1-21-15-17-24(18-16-21)28(32)29-30-26-13-2-3-14-27(26)31(29)19-5-4-8-22-9-6-12-25(20-22)23-10-7-11-23;1-3(2)4(5)6/h2-4,6,8-9,12-18,20,23H,5,7,10-11,19H2,1H3;3H,1-2H3,(H,5,6)/b8-4+;
InChIKeyGYDSNWORVWEAAZ-ZFXMFRGYSA-N
XLogP7.67
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid?
The IUPAC name of [1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid (CID 142901296) is [1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid.
What is the SMILES notation for [1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid?
The canonical SMILES for [1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid is CC(C)C(=O)O.Cc1ccc(C(=O)c2nc3ccccc3n2CC/C=C/c2cccc(C3CCC3)c2)cc1.
What is the InChIKey of [1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid?
The InChIKey is GYDSNWORVWEAAZ-ZFXMFRGYSA-N. The full InChI is InChI=1S/C29H28N2O.C4H8O2/c1-21-15-17-24(18-16-21)28(32)29-30-26-13-2-3-14-27(26)31(29)19-5-4-8-22-9-6-12-25(20-22)23-10-7-11-23;1-3(2)4(5)6/h2-4,6,8-9,12-18,20,23H,5,7,10-11,19H2,1H3;3H,1-2H3,(H,5,6)/b8-4+;.
What are the key properties of [1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid?
[1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid has a molecular weight of 508.66 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-4-(3-cyclobutylphenyl)but-3-enyl]benzimidazol-2-yl]-(4-methylphenyl)methanone;2-methylpropanoic acid is sourced from PubChem (CID 142901296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).