ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate

C23H22Cl2N2O4 — CID 126247112

IUPACethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1Cl
InChIInChI=1S/C23H22Cl2N2O4/c1-2-30-21(28)15-31-22-19(24)12-17(13-20(22)25)11-18(14-26)23(29)27-10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-13H,2,6,9-10,15H2,1H3,(H,27,29)/b18-11-
InChIKeyVMLFITTXVQTXQG-WQRHYEAKSA-N
MW461.35 g/mol
LogP4.59
Rot. Bonds10

About ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate

ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate (PubChem CID 126247112) has the molecular formula C23H22Cl2N2O4 and a molecular weight of 461.35 g/mol. Its IUPAC name is ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate
PubChem CID126247112
Molecular FormulaC23H22Cl2N2O4
Molecular Weight461.35 g/mol
Exact Mass460.10
IUPAC Nameethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1Cl
InChIInChI=1S/C23H22Cl2N2O4/c1-2-30-21(28)15-31-22-19(24)12-17(13-20(22)25)11-18(14-26)23(29)27-10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-13H,2,6,9-10,15H2,1H3,(H,27,29)/b18-11-
InChIKeyVMLFITTXVQTXQG-WQRHYEAKSA-N
XLogP4.59
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 54.59
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'}

Analyze ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126245329
(Z)-3-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235969
(Z)-3-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126226825
(Z)-3-(3-bromo-5-chloro-4-phenylmethoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126234330
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126239284
methyl 2-[4-[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]-2,6-dimethylphenoxy]acetate
CID 60603792
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126247715
2-[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2,6-dichlorophenoxy]acetic acid
CID 1268969
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 30831570
(Z)-2-cyano-3-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126254199
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237573
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126246844

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate (CID 126247112) is ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)cc1Cl.
What is the InChIKey of ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate?
The InChIKey is VMLFITTXVQTXQG-WQRHYEAKSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4/c1-2-30-21(28)15-31-22-19(24)12-17(13-20(22)25)11-18(14-26)23(29)27-10-6-9-16-7-4-3-5-8-16/h3-5,7-8,11-13H,2,6,9-10,15H2,1H3,(H,27,29)/b18-11-.
What are the key properties of ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate?
ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate has a molecular weight of 461.35 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,6-dichloro-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 126247112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).