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

C26H24N2O6 — CID 19196668

IUPAC[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)COc1ccccc1C
InChIInChI=1S/C26H24N2O6/c1-3-31-24-14-19(13-20(15-27)26(30)28-16-21-8-6-12-32-21)10-11-23(24)34-25(29)17-33-22-9-5-4-7-18(22)2/h4-14H,3,16-17H2,1-2H3,(H,28,30)/b20-13+
InChIKeyBZYNLQQQHKMXEE-DEDYPNTBSA-N
MW460.49 g/mol
LogP4.19
Rot. Bonds10

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

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate (PubChem CID 19196668) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate
PubChem CID19196668
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)COc1ccccc1C
InChIInChI=1S/C26H24N2O6/c1-3-31-24-14-19(13-20(15-27)26(30)28-16-21-8-6-12-32-21)10-11-23(24)34-25(29)17-33-22-9-5-4-7-18(22)2/h4-14H,3,16-17H2,1-2H3,(H,28,30)/b20-13+
InChIKeyBZYNLQQQHKMXEE-DEDYPNTBSA-N
XLogP4.19
TPSA110.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.19
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] 2-(2-methylphenoxy)acetate 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

[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] 2-(3,4-dimethylphenoxy)acetate
CID 19179820
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 19195311
(E)-3-[4-[2-(2-chlorophenoxy)ethoxy]-3-ethoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 6520736
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(4-chloro-3,5-dimethylphenoxy)propanoate
CID 19203405
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] pyridine-4-carboxylate
CID 19196281
[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] 3,4-dichlorobenzoate
CID 19195088
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-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19180088
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-oxochromene-3-carboxylate
CID 19196290
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate (CID 19196668) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate is CCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)COc1ccccc1C.
What is the InChIKey of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate?
The InChIKey is BZYNLQQQHKMXEE-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-3-31-24-14-19(13-20(15-27)26(30)28-16-21-8-6-12-32-21)10-11-23(24)34-25(29)17-33-22-9-5-4-7-18(22)2/h4-14H,3,16-17H2,1-2H3,(H,28,30)/b20-13+.
What are the key properties of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate?
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-(2-methylphenoxy)acetate has a molecular weight of 460.49 g/mol, XLogP of 4.19, 10 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] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 19196668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).