3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid

C14H16N2O3 — CID 82334264

IUPAC3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid
SMILESC=CCn1c(CCC(=O)O)nc2cc(OC)ccc21
InChIInChI=1S/C14H16N2O3/c1-3-8-16-12-5-4-10(19-2)9-11(12)15-13(16)6-7-14(17)18/h3-5,9H,1,6-8H2,2H3,(H,17,18)
InChIKeyXAUYBYKXECVVSQ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.25
Rot. Bonds6

About 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid

3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid (PubChem CID 82334264) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid
PubChem CID82334264
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid
SMILESC=CCn1c(CCC(=O)O)nc2cc(OC)ccc21
InChIInChI=1S/C14H16N2O3/c1-3-8-16-12-5-4-10(19-2)9-11(12)15-13(16)6-7-14(17)18/h3-5,9H,1,6-8H2,2H3,(H,17,18)
InChIKeyXAUYBYKXECVVSQ-UHFFFAOYSA-N
XLogP2.25
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.25
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-ynylbenzimidazol-2-yl)propanoic acid
CID 82334272
4-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)butanoic acid
CID 82334652
2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole
CID 82334561
5-methoxy-2-[(4-methylpiperazin-1-yl)methyl]-1-prop-2-enylbenzimidazole
CID 134084152
4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid
CID 83418426
2-(5-ethoxy-1-prop-2-enylbenzimidazol-2-yl)-N-methylethanamine
CID 82334793
3-[1-(2-hydroxyethyl)-5-propoxybenzimidazol-2-yl]propanoic acid
CID 82334985
2-(5-methoxy-1-methylbenzimidazol-2-yl)acetic acid
CID 82334255
5-methoxy-1-prop-2-enyl-2-[4-(trifluoromethyl)phenyl]benzimidazole
CID 134083831
N-[(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)methyl]-2-piperidin-1-ylethanamine
CID 134084141
1-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)butan-1-amine
CID 82334391

Frequently Asked Questions

What is the IUPAC name of 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid?
The IUPAC name of 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid (CID 82334264) is 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid.
What is the SMILES notation for 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid?
The canonical SMILES for 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid is C=CCn1c(CCC(=O)O)nc2cc(OC)ccc21.
What is the InChIKey of 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid?
The InChIKey is XAUYBYKXECVVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-8-16-12-5-4-10(19-2)9-11(12)15-13(16)6-7-14(17)18/h3-5,9H,1,6-8H2,2H3,(H,17,18).
What are the key properties of 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid?
3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methoxy-1-prop-2-enylbenzimidazol-2-yl)propanoic acid is sourced from PubChem (CID 82334264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).