[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate

C22H22N2O5 — CID 19217709

IUPAC[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccccc2C)cc1
InChIInChI=1S/C22H22N2O5/c1-16-5-3-4-6-20(16)28-15-21(25)29-19-9-7-17(8-10-19)13-18(14-23)22(26)24-11-12-27-2/h3-10,13H,11-12,15H2,1-2H3,(H,24,26)/b18-13+
InChIKeyGDKPASVTHFUZQZ-QGOAFFKASA-N
MW394.43 g/mol
LogP2.65
Rot. Bonds9

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

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate (PubChem CID 19217709) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate
PubChem CID19217709
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccccc2C)cc1
InChIInChI=1S/C22H22N2O5/c1-16-5-3-4-6-20(16)28-15-21(25)29-19-9-7-17(8-10-19)13-18(14-23)22(26)24-11-12-27-2/h3-10,13H,11-12,15H2,1-2H3,(H,24,26)/b18-13+
InChIKeyGDKPASVTHFUZQZ-QGOAFFKASA-N
XLogP2.65
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.65
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]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19217472
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19217976
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19217374
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 19218149
(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
[4-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4164754
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19211149
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 3,4-dimethoxybenzoate
CID 19211175
[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]phenyl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19217881
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-chlorophenoxy)acetate
CID 19179853
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate (CID 19217709) is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate is COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)COc2ccccc2C)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate?
The InChIKey is GDKPASVTHFUZQZ-QGOAFFKASA-N. The full InChI is InChI=1S/C22H22N2O5/c1-16-5-3-4-6-20(16)28-15-21(25)29-19-9-7-17(8-10-19)13-18(14-23)22(26)24-11-12-27-2/h3-10,13H,11-12,15H2,1-2H3,(H,24,26)/b18-13+.
What are the key properties of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate?
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-methylphenoxy)acetate has a molecular weight of 394.43 g/mol, XLogP of 2.65, 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]phenyl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 19217709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).