3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid

C16H20N2O3 — CID 82334980

IUPAC3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid
SMILESC=CCn1c(CCC(=O)O)nc2cc(OCCC)ccc21
InChIInChI=1S/C16H20N2O3/c1-3-9-18-14-6-5-12(21-10-4-2)11-13(14)17-15(18)7-8-16(19)20/h3,5-6,11H,1,4,7-10H2,2H3,(H,19,20)
InChIKeyCPZOHVKFIPBOFV-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.03
Rot. Bonds8

About 3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid

3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid (PubChem CID 82334980) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid
PubChem CID82334980
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid
SMILESC=CCn1c(CCC(=O)O)nc2cc(OCCC)ccc21
InChIInChI=1S/C16H20N2O3/c1-3-9-18-14-6-5-12(21-10-4-2)11-13(14)17-15(18)7-8-16(19)20/h3,5-6,11H,1,4,7-10H2,2H3,(H,19,20)
InChIKeyCPZOHVKFIPBOFV-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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Frequently Asked Questions

What is the IUPAC name of 3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid (CID 82334980) is 3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid is C=CCn1c(CCC(=O)O)nc2cc(OCCC)ccc21.
What is the InChIKey of 3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid?
The InChIKey is CPZOHVKFIPBOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-9-18-14-6-5-12(21-10-4-2)11-13(14)17-15(18)7-8-16(19)20/h3,5-6,11H,1,4,7-10H2,2H3,(H,19,20).
What are the key properties of 3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid?
3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic 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 3-(1-prop-2-enyl-5-propoxybenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 82334980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).