4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid

C16H20N2O3 — CID 82334652

IUPAC4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid
SMILESC=CCn1c(CCCC(=O)O)nc2cc(OCC)ccc21
InChIInChI=1S/C16H20N2O3/c1-3-10-18-14-9-8-12(21-4-2)11-13(14)17-15(18)6-5-7-16(19)20/h3,8-9,11H,1,4-7,10H2,2H3,(H,19,20)
InChIKeyZXNHPAOOCPIIAZ-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.03
Rot. Bonds8

About 4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid

4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid (PubChem CID 82334652) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid
PubChem CID82334652
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid
SMILESC=CCn1c(CCCC(=O)O)nc2cc(OCC)ccc21
InChIInChI=1S/C16H20N2O3/c1-3-10-18-14-9-8-12(21-4-2)11-13(14)17-15(18)6-5-7-16(19)20/h3,8-9,11H,1,4-7,10H2,2H3,(H,19,20)
InChIKeyZXNHPAOOCPIIAZ-UHFFFAOYSA-N
XLogP3.03
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.03
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

3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid
CID 82334980
3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid
CID 82334264
2-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)-N-methylethanamine
CID 82334793
4-(5-ethoxy-1-propan-2-ylbenzimidazol-2-yl)butanoic acid
CID 82334654
4-[5-ethoxy-2-(3-hydroxypropyl)benzimidazol-1-yl]butan-2-one
CID 82334847
6-(2-phenyl-1-prop-2-enylbenzimidazol-5-yl)oxyhexanoic acid
CID 10292238
3-[5-ethoxy-1-(2-methylprop-2-enyl)benzimidazol-2-yl]propan-1-ol
CID 82334844
2-[5-ethoxy-1-(3-oxobutyl)benzimidazol-2-yl]acetic acid
CID 82334641
4-(1-ethyl-5-methylbenzimidazol-2-yl)butanoic acid
CID 60784508
3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid
CID 82334985
3-(5-ethoxy-1-propylbenzimidazol-2-yl)propan-1-amine
CID 82334661
4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one
CID 82334968

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid?
The IUPAC name of 4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid (CID 82334652) is 4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid.
What is the SMILES notation for 4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid?
The canonical SMILES for 4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid is C=CCn1c(CCCC(=O)O)nc2cc(OCC)ccc21.
What is the InChIKey of 4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid?
The InChIKey is ZXNHPAOOCPIIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-10-18-14-9-8-12(21-4-2)11-13(14)17-15(18)6-5-7-16(19)20/h3,8-9,11H,1,4-7,10H2,2H3,(H,19,20).
What are the key properties of 4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid?
4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid has a molecular weight of 288.35 g/mol, XLogP of 3.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid is sourced from PubChem (CID 82334652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).