2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

C20H16ClN2O5- — CID 2213184

IUPAC2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)[O-]
InChIInChI=1S/C20H17ClN2O5/c1-2-27-18-10-13(3-8-17(18)28-12-19(24)25)9-14(11-22)20(26)23-16-6-4-15(21)5-7-16/h3-10H,2,12H2,1H3,(H,23,26)(H,24,25)/p-1/b14-9+
InChIKeyRWMYFVBJZHDOGN-NTEUORMPSA-M
MW399.81 g/mol
LogP2.41
Rot. Bonds8

About 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate (PubChem CID 2213184) has the molecular formula C20H16ClN2O5- and a molecular weight of 399.81 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
PubChem CID2213184
Molecular FormulaC20H16ClN2O5-
Molecular Weight399.81 g/mol
Exact Mass399.08
IUPAC Name2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)[O-]
InChIInChI=1S/C20H17ClN2O5/c1-2-27-18-10-13(3-8-17(18)28-12-19(24)25)9-14(11-22)20(26)23-16-6-4-15(21)5-7-16/h3-10H,2,12H2,1H3,(H,23,26)(H,24,25)/p-1/b14-9+
InChIKeyRWMYFVBJZHDOGN-NTEUORMPSA-M
XLogP2.41
TPSA111.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 2208598
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260
N-(3-chloro-4-fluorophenyl)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871023
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 44784686
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126025111
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-nitrophenyl)prop-2-enamide
CID 4098563
(Z)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1274774
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17263324
2-cyano-N-(2,5-dichlorophenyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 76871092
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 39974044
(Z)-N-(4-chlorophenyl)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enamide
CID 108860789

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate (CID 2213184) is 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)ccc1OCC(=O)[O-].
What is the InChIKey of 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The InChIKey is RWMYFVBJZHDOGN-NTEUORMPSA-M. The full InChI is InChI=1S/C20H17ClN2O5/c1-2-27-18-10-13(3-8-17(18)28-12-19(24)25)9-14(11-22)20(26)23-16-6-4-15(21)5-7-16/h3-10H,2,12H2,1H3,(H,23,26)(H,24,25)/p-1/b14-9+.
What are the key properties of 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate has a molecular weight of 399.81 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 2213184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).