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

C24H26N2O6 — CID 19179639

IUPAC[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)Oc2ccc(/C=C(\C#N)C(=O)NCCOC)cc2OC)cc1
InChIInChI=1S/C24H26N2O6/c1-4-17-5-8-20(9-6-17)31-16-23(27)32-21-10-7-18(14-22(21)30-3)13-19(15-25)24(28)26-11-12-29-2/h5-10,13-14H,4,11-12,16H2,1-3H3,(H,26,28)/b19-13+
InChIKeyPSLLFQSMMDJBBC-CPNJWEJPSA-N
MW438.48 g/mol
LogP2.91
Rot. Bonds11

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

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate (PubChem CID 19179639) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
PubChem CID19179639
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)Oc2ccc(/C=C(\C#N)C(=O)NCCOC)cc2OC)cc1
InChIInChI=1S/C24H26N2O6/c1-4-17-5-8-20(9-6-17)31-16-23(27)32-21-10-7-18(14-22(21)30-3)13-19(15-25)24(28)26-11-12-29-2/h5-10,13-14H,4,11-12,16H2,1-3H3,(H,26,28)/b19-13+
InChIKeyPSLLFQSMMDJBBC-CPNJWEJPSA-N
XLogP2.91
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)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-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-ethylbenzoate
CID 19225923
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-chlorophenoxy)acetate
CID 19179853
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182142
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-propan-2-ylphenoxy)acetate
CID 19217508
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-methoxyphenoxy)acetate
CID 19180015
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19178275
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 19211175
[4-[2-cyano-3-oxo-3-(prop-2-enylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-chlorophenoxy)acetate
CID 5059549
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] 2-(4-bromophenoxy)acetate
CID 19179588
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
(E)-2-cyano-3-(3,4-diethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124628043
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate (CID 19179639) is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate is CCc1ccc(OCC(=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] 2-(4-ethylphenoxy)acetate?
The InChIKey is PSLLFQSMMDJBBC-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-4-17-5-8-20(9-6-17)31-16-23(27)32-21-10-7-18(14-22(21)30-3)13-19(15-25)24(28)26-11-12-29-2/h5-10,13-14H,4,11-12,16H2,1-3H3,(H,26,28)/b19-13+.
What are the key properties of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate?
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate has a molecular weight of 438.48 g/mol, XLogP of 2.91, 11 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-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-ethylphenoxy)acetate is sourced from PubChem (CID 19179639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).