[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate

C23H19N3O5 — CID 19196281

IUPAC[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)c1ccncc1
InChIInChI=1S/C23H19N3O5/c1-2-29-21-13-16(5-6-20(21)31-23(28)17-7-9-25-10-8-17)12-18(14-24)22(27)26-15-19-4-3-11-30-19/h3-13H,2,15H2,1H3,(H,26,27)/b18-12+
InChIKeyFRKPNLUQNBUHOL-LDADJPATSA-N
MW417.42 g/mol
LogP3.52
Rot. Bonds8

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate (PubChem CID 19196281) has the molecular formula C23H19N3O5 and a molecular weight of 417.42 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate
PubChem CID19196281
Molecular FormulaC23H19N3O5
Molecular Weight417.42 g/mol
Exact Mass417.13
IUPAC Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)c1ccncc1
InChIInChI=1S/C23H19N3O5/c1-2-29-21-13-16(5-6-20(21)31-23(28)17-7-9-25-10-8-17)12-18(14-24)22(27)26-15-19-4-3-11-30-19/h3-13H,2,15H2,1H3,(H,26,27)/b18-12+
InChIKeyFRKPNLUQNBUHOL-LDADJPATSA-N
XLogP3.52
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3,4-dichlorobenzoate
CID 19195088
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbutanoate
CID 19204211
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 19195311
[4-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 4816129
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 4992063
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 19196290
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate
CID 19196668
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 6520736
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(3-methoxyphenoxy)propanoate
CID 19204005
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate
CID 19203405

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate?
The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate (CID 19196281) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate is CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)c1ccncc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate?
The InChIKey is FRKPNLUQNBUHOL-LDADJPATSA-N. The full InChI is InChI=1S/C23H19N3O5/c1-2-29-21-13-16(5-6-20(21)31-23(28)17-7-9-25-10-8-17)12-18(14-24)22(27)26-15-19-4-3-11-30-19/h3-13H,2,15H2,1H3,(H,26,27)/b18-12+.
What are the key properties of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate?
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate is sourced from PubChem (CID 19196281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).