2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid

C22H24N2O3 — CID 142209527

IUPAC2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid
SMILESC=CC(C)Cn1c(Cc2ccc(C(=O)O)c(OCC)c2)nc2ccccc21
InChIInChI=1S/C22H24N2O3/c1-4-15(3)14-24-19-9-7-6-8-18(19)23-21(24)13-16-10-11-17(22(25)26)20(12-16)27-5-2/h4,6-12,15H,1,5,13-14H2,2-3H3,(H,25,26)
InChIKeyMKTBTEMXZFQTEI-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.55
Rot. Bonds8

About 2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid

2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid (PubChem CID 142209527) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid
PubChem CID142209527
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid
SMILESC=CC(C)Cn1c(Cc2ccc(C(=O)O)c(OCC)c2)nc2ccccc21
InChIInChI=1S/C22H24N2O3/c1-4-15(3)14-24-19-9-7-6-8-18(19)23-21(24)13-16-10-11-17(22(25)26)20(12-16)27-5-2/h4,6-12,15H,1,5,13-14H2,2-3H3,(H,25,26)
InChIKeyMKTBTEMXZFQTEI-UHFFFAOYSA-N
XLogP4.55
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]methyl]benzoic acid
CID 142209544
2-ethoxy-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]methyl]benzoic acid
CID 142209511
2-ethoxy-4-[[1-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221242
2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N,N-bis(prop-2-enyl)acetamide
CID 16996037
2-[(4-methoxyphenyl)methyl]-1-(2-methylbutyl)benzimidazole
CID 3344843
1-(2,6-dimethoxyphenoxy)-3-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]propan-2-ol
CID 156620613
2-(2-benzylbenzimidazol-1-yl)-N-butan-2-ylacetamide
CID 17032336
2-ethoxy-4-[[1-[[7-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]methyl]benzimidazol-2-yl]methoxy]benzoic acid
CID 142221181
4-(cyanomethyl)-2-ethoxybenzoic acid
CID 21261767
2-benzyl-1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazole
CID 16995610
2-[(3,4-dimethoxyphenyl)methyl]-1-octadecylbenzimidazole
CID 18878488
2-[(3,4-dimethoxyphenyl)methyl]-1-octylbenzimidazole
CID 18878494

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid?
The IUPAC name of 2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid (CID 142209527) is 2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid is C=CC(C)Cn1c(Cc2ccc(C(=O)O)c(OCC)c2)nc2ccccc21.
What is the InChIKey of 2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid?
The InChIKey is MKTBTEMXZFQTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-15(3)14-24-19-9-7-6-8-18(19)23-21(24)13-16-10-11-17(22(25)26)20(12-16)27-5-2/h4,6-12,15H,1,5,13-14H2,2-3H3,(H,25,26).
What are the key properties of 2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid?
2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid has a molecular weight of 364.45 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[1-(2-methylbut-3-enyl)benzimidazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 142209527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).