2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid

C13H13NO4 — CID 139627419

IUPAC2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid
SMILESCCC(=C(C#N)C(=O)O)c1ccc(O)c(OC)c1
InChIInChI=1S/C13H13NO4/c1-3-9(10(7-14)13(16)17)8-4-5-11(15)12(6-8)18-2/h4-6,15H,3H2,1-2H3,(H,16,17)
InChIKeyUSZRXXAOPWZTPB-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.17
Rot. Bonds4

About 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid

2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid (PubChem CID 139627419) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid.

Molecular Properties

Compound Name2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid
PubChem CID139627419
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid
SMILESCCC(=C(C#N)C(=O)O)c1ccc(O)c(OC)c1
InChIInChI=1S/C13H13NO4/c1-3-9(10(7-14)13(16)17)8-4-5-11(15)12(6-8)18-2/h4-6,15H,3H2,1-2H3,(H,16,17)
InChIKeyUSZRXXAOPWZTPB-UHFFFAOYSA-N
XLogP2.17
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid?
The IUPAC name of 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid (CID 139627419) is 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid.
What is the SMILES notation for 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid?
The canonical SMILES for 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid is CCC(=C(C#N)C(=O)O)c1ccc(O)c(OC)c1.
What is the InChIKey of 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid?
The InChIKey is USZRXXAOPWZTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-9(10(7-14)13(16)17)8-4-5-11(15)12(6-8)18-2/h4-6,15H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid?
2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid has a molecular weight of 247.25 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-hydroxy-3-methoxyphenyl)pent-2-enoic acid is sourced from PubChem (CID 139627419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).