3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid

C19H15N3O3 — CID 94132511

IUPAC3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid
SMILESN#C/C(=C\c1ccc(OCCC(=O)O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H15N3O3/c20-12-14(19-21-16-3-1-2-4-17(16)22-19)11-13-5-7-15(8-6-13)25-10-9-18(23)24/h1-8,11H,9-10H2,(H,21,22)(H,23,24)/b14-11+
InChIKeyREPYDNFECUYLNU-SDNWHVSQSA-N
MW333.35 g/mol
LogP3.48
Rot. Bonds6

About 3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid

3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid (PubChem CID 94132511) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is 3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid
PubChem CID94132511
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid
SMILESN#C/C(=C\c1ccc(OCCC(=O)O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H15N3O3/c20-12-14(19-21-16-3-1-2-4-17(16)22-19)11-13-5-7-15(8-6-13)25-10-9-18(23)24/h1-8,11H,9-10H2,(H,21,22)(H,23,24)/b14-11+
InChIKeyREPYDNFECUYLNU-SDNWHVSQSA-N
XLogP3.48
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid?
The IUPAC name of 3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid (CID 94132511) is 3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid?
The canonical SMILES for 3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid is N#C/C(=C\c1ccc(OCCC(=O)O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid?
The InChIKey is REPYDNFECUYLNU-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H15N3O3/c20-12-14(19-21-16-3-1-2-4-17(16)22-19)11-13-5-7-15(8-6-13)25-10-9-18(23)24/h1-8,11H,9-10H2,(H,21,22)(H,23,24)/b14-11+.
What are the key properties of 3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid?
3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid has a molecular weight of 333.35 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]phenoxy]propanoic acid is sourced from PubChem (CID 94132511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).