2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid

C28H28N4O3 — CID 67572587

IUPAC2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCC=Cc1nc2ccc(NC(=O)N(C)C)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C28H28N4O3/c1-5-6-11-26-30-24-15-12-19(29-28(35)31(3)4)17-25(24)32(26)20-13-14-21(18(2)16-20)22-9-7-8-10-23(22)27(33)34/h6-17H,5H2,1-4H3,(H,29,35)(H,33,34)
InChIKeyZFNDTFXQWZQTKJ-UHFFFAOYSA-N
MW468.56 g/mol
LogP6.22
Rot. Bonds6

About 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid

2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid (PubChem CID 67572587) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
PubChem CID67572587
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
SMILESCCC=Cc1nc2ccc(NC(=O)N(C)C)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C28H28N4O3/c1-5-6-11-26-30-24-15-12-19(29-28(35)31(3)4)17-25(24)32(26)20-13-14-21(18(2)16-20)22-9-7-8-10-23(22)27(33)34/h6-17H,5H2,1-4H3,(H,29,35)(H,33,34)
InChIKeyZFNDTFXQWZQTKJ-UHFFFAOYSA-N
XLogP6.22
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2-[(E)-but-1-enyl]-6-(dimethylcarbamoylamino)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 67572585
2-[4-[2-butyl-6-(pentanoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573448
2-[4-(2-butyl-6-chlorobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572433
2-[4-[2-butyl-5-[methyl(propanoyl)amino]benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573364
2-[4-(2-butyl-5-hydroxybenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572604
2-[4-[2-butyl-6-(cyclohexylcarbamoyl)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67572437
2-[2-methyl-3-[2-propyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid
CID 67722493
2-[4-(2-butylbenzimidazol-1-yl)-2-methylphenyl]-4-chlorobenzoic acid
CID 67572795
2-[4-(2-butyl-7-cyanobenzimidazol-1-yl)-2-methylphenyl]benzoic acid
CID 67572783
2-[4-[2-butyl-4-(ethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid
CID 67573539
2-[2-methyl-3-[2-methyl-6-(pyrrolidine-1-carbonylamino)benzimidazol-1-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 67722494
2-but-1-enylbenzoic acid
CID 66860810

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The IUPAC name of 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid (CID 67572587) is 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid.
What is the SMILES notation for 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The canonical SMILES for 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid is CCC=Cc1nc2ccc(NC(=O)N(C)C)cc2n1-c1ccc(-c2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
The InChIKey is ZFNDTFXQWZQTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-5-6-11-26-30-24-15-12-19(29-28(35)31(3)4)17-25(24)32(26)20-13-14-21(18(2)16-20)22-9-7-8-10-23(22)27(33)34/h6-17H,5H2,1-4H3,(H,29,35)(H,33,34).
What are the key properties of 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid?
2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid has a molecular weight of 468.56 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-but-1-enyl-6-(dimethylcarbamoylamino)benzimidazol-1-yl]-2-methylphenyl]benzoic acid is sourced from PubChem (CID 67572587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).