methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate

C20H17ClN2O6 — CID 3643245

IUPACmethyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1OC
InChIInChI=1S/C20H17ClN2O6/c1-27-17-9-12(8-16(21)19(17)29-11-18(25)28-2)7-13(10-22)20(26)23-14-3-5-15(24)6-4-14/h3-9,24H,11H2,1-2H3,(H,23,26)
InChIKeyWBPVXLBEAJWWME-UHFFFAOYSA-N
MW416.82 g/mol
LogP3.15
Rot. Bonds7

About methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate

methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate (PubChem CID 3643245) has the molecular formula C20H17ClN2O6 and a molecular weight of 416.82 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
PubChem CID3643245
Molecular FormulaC20H17ClN2O6
Molecular Weight416.82 g/mol
Exact Mass416.08
IUPAC Namemethyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1OC
InChIInChI=1S/C20H17ClN2O6/c1-27-17-9-12(8-16(21)19(17)29-11-18(25)28-2)7-13(10-22)20(26)23-14-3-5-15(24)6-4-14/h3-9,24H,11H2,1-2H3,(H,23,26)
InChIKeyWBPVXLBEAJWWME-UHFFFAOYSA-N
XLogP3.15
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-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

(E)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052585
3-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 2888942
ethyl 2-[2-bromo-6-chloro-4-[(Z)-2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]phenoxy]acetate
CID 126382405
3-(3-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 4820169
(Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126264550
(E)-3-[4-(2-amino-2-oxoethoxy)-3-iodo-5-methoxyphenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126231203
(E)-2-cyano-3-(3,5-dichloro-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126050288
(Z)-3-(3-chloro-5-methoxy-4-octoxyphenyl)-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 124542415
2-cyano-N-(4-hydroxyphenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enamide
CID 2865549
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126262321
(E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126387965

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate (CID 3643245) is methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate is COC(=O)COc1c(Cl)cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)cc1OC.
What is the InChIKey of methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate?
The InChIKey is WBPVXLBEAJWWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O6/c1-27-17-9-12(8-16(21)19(17)29-11-18(25)28-2)7-13(10-22)20(26)23-14-3-5-15(24)6-4-14/h3-9,24H,11H2,1-2H3,(H,23,26).
What are the key properties of methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate?
methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate has a molecular weight of 416.82 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[2-cyano-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 3643245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).