[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate

C23H24N2O5 — CID 19225923

IUPAC[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCCOC)cc2OC)cc1
InChIInChI=1S/C23H24N2O5/c1-4-16-5-8-18(9-6-16)23(27)30-20-10-7-17(14-21(20)29-3)13-19(15-24)22(26)25-11-12-28-2/h5-10,13-14H,4,11-12H2,1-3H3,(H,25,26)/b19-13+
InChIKeyFQWDXMIYSPJENN-CPNJWEJPSA-N
MW408.45 g/mol
LogP3.15
Rot. Bonds9

About [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate (PubChem CID 19225923) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate
PubChem CID19225923
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCCOC)cc2OC)cc1
InChIInChI=1S/C23H24N2O5/c1-4-16-5-8-18(9-6-16)23(27)30-20-10-7-17(14-21(20)29-3)13-19(15-24)22(26)25-11-12-28-2/h5-10,13-14H,4,11-12H2,1-3H3,(H,25,26)/b19-13+
InChIKeyFQWDXMIYSPJENN-CPNJWEJPSA-N
XLogP3.15
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182142
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
CID 19179639
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19211001
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 19211175
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
CID 2071964
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 19182188
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-oxochromene-3-carboxylate
CID 19189300
(E)-2-cyano-3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2343298
[4-[2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 3271004
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 19207065

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate (CID 19225923) is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccc(/C=C(\C#N)C(=O)NCCOC)cc2OC)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate?
The InChIKey is FQWDXMIYSPJENN-CPNJWEJPSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-16-5-8-18(9-6-16)23(27)30-20-10-7-17(14-21(20)29-3)13-19(15-24)22(26)25-11-12-28-2/h5-10,13-14H,4,11-12H2,1-3H3,(H,25,26)/b19-13+.
What are the key properties of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate?
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate has a molecular weight of 408.45 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate is sourced from PubChem (CID 19225923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).