[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate

C18H14N2O4 — CID 6521139

IUPAC[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1
InChIInChI=1S/C18H14N2O4/c1-2-23-17(21)14(12-19)11-13-6-8-15(9-7-13)24-18(22)16-5-3-4-10-20-16/h3-11H,2H2,1H3/b14-11+
InChIKeyCJFVRMRZRAQRDG-SDNWHVSQSA-N
MW322.32 g/mol
LogP2.77
Rot. Bonds5

About [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate

[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate (PubChem CID 6521139) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
PubChem CID6521139
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1
InChIInChI=1S/C18H14N2O4/c1-2-23-17(21)14(12-19)11-13-6-8-15(9-7-13)24-18(22)16-5-3-4-10-20-16/h3-11H,2H2,1H3/b14-11+
InChIKeyCJFVRMRZRAQRDG-SDNWHVSQSA-N
XLogP2.77
TPSA89.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

5H-Pyrido(3,2-a)phenoxazin-5-one
CID 10106046
(4-Methoxyphenyl)-2-pyridinylmethanone
CID 80559
5-(Benzyloxy)pyridine-2-carboxylic acid
CID 18379352
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate
CID 2312658
[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2112149
[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate
CID 2325697
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2363580
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2714935
2-(4-methylphenoxy)-N-[2-(2-pyridylcarbonylamino)ethyl]acetamide
CID 2990967
3-(4-Methoxyphenyl)-1-(2-pyridinyl)-2-propen-1-one
CID 6035979
4-(Pyridin-2-ylmethoxy)benzaldehyde
CID 759667
Picolinic acid, 5-(p-tolyloxy)-
CID 3055222

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate (CID 6521139) is [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate is CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
The InChIKey is CJFVRMRZRAQRDG-SDNWHVSQSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-2-23-17(21)14(12-19)11-13-6-8-15(9-7-13)24-18(22)16-5-3-4-10-20-16/h3-11H,2H2,1H3/b14-11+.
What are the key properties of [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate?
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] pyridine-2-carboxylate is sourced from PubChem (CID 6521139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).