ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate

C19H21ClN2O5 — CID 126372755

IUPACethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C(\C#N)C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C19H21ClN2O5/c1-3-26-17(23)12-27-18-15(20)9-13(10-16(18)25-2)8-14(11-21)19(24)22-6-4-5-7-22/h8-10H,3-7,12H2,1-2H3/b14-8+
InChIKeyRRKKKPUALILFAK-RIYZIHGNSA-N
MW392.84 g/mol
LogP2.82
Rot. Bonds7

About ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate (PubChem CID 126372755) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate
PubChem CID126372755
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Nameethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate
SMILESCCOC(=O)COc1c(Cl)cc(/C=C(\C#N)C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C19H21ClN2O5/c1-3-26-17(23)12-27-18-15(20)9-13(10-16(18)25-2)8-14(11-21)19(24)22-6-4-5-7-22/h8-10H,3-7,12H2,1-2H3/b14-8+
InChIKeyRRKKKPUALILFAK-RIYZIHGNSA-N
XLogP2.82
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.82
H-Bond Donors ≤ 50
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'}

Analyze ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]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

2-[[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126372411
ethyl (Z)-3-(3-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
CID 74766485
(E)-3-(3,4-dimethoxy-5-prop-2-enylphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126372702
2-[4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-2-ethoxyphenoxy]acetamide
CID 126377270
(Z)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534237
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126378859
methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate
CID 126197534
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534238
ethyl 2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 5042220
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377643
3-(3,5-dichloro-4-hydroxyphenyl)-2-(piperidine-1-carbonyl)prop-2-enenitrile;hydrochloride
CID 74089696
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
CID 3643245

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate (CID 126372755) is ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate is CCOC(=O)COc1c(Cl)cc(/C=C(\C#N)C(=O)N2CCCC2)cc1OC.
What is the InChIKey of ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate?
The InChIKey is RRKKKPUALILFAK-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-3-26-17(23)12-27-18-15(20)9-13(10-16(18)25-2)8-14(11-21)19(24)22-6-4-5-7-22/h8-10H,3-7,12H2,1-2H3/b14-8+.
What are the key properties of ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate has a molecular weight of 392.84 g/mol, XLogP of 2.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126372755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).