[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate

C20H16Cl2N2O4 — CID 19211026

IUPAC[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H16Cl2N2O4/c1-27-9-8-24-19(25)14(12-23)10-13-2-5-16(6-3-13)28-20(26)17-7-4-15(21)11-18(17)22/h2-7,10-11H,8-9H2,1H3,(H,24,25)/b14-10+
InChIKeyYJZZGENLZWEIEA-GXDHUFHOSA-N
MW419.26 g/mol
LogP3.88
Rot. Bonds7

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

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate (PubChem CID 19211026) has the molecular formula C20H16Cl2N2O4 and a molecular weight of 419.26 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
PubChem CID19211026
Molecular FormulaC20H16Cl2N2O4
Molecular Weight419.26 g/mol
Exact Mass418.05
IUPAC Name[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate
SMILESCOCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H16Cl2N2O4/c1-27-9-8-24-19(25)14(12-23)10-13-2-5-16(6-3-13)28-20(26)17-7-4-15(21)11-18(17)22/h2-7,10-11H,8-9H2,1H3,(H,24,25)/b14-10+
InChIKeyYJZZGENLZWEIEA-GXDHUFHOSA-N
XLogP3.88
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-2-cyano-N-(2-methoxyethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174354
[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]phenyl] 4-phenylbenzoate
CID 19211149
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19217472
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 35746608
[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] 2-(2-methylphenoxy)acetate
CID 19217709
(Z)-2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 2362129
[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]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19217976

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
The IUPAC name of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate (CID 19211026) is [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate is COCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
The InChIKey is YJZZGENLZWEIEA-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H16Cl2N2O4/c1-27-9-8-24-19(25)14(12-23)10-13-2-5-16(6-3-13)28-20(26)17-7-4-15(21)11-18(17)22/h2-7,10-11H,8-9H2,1H3,(H,24,25)/b14-10+.
What are the key properties of [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate?
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate has a molecular weight of 419.26 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 19211026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).