methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate

C20H23ClN2O5 — CID 126197534

IUPACmethyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Cl)c1OCC(=O)OC
InChIInChI=1S/C20H23ClN2O5/c1-3-27-17-10-13(9-16(21)19(17)28-12-18(24)26-2)8-14(11-22)20(25)23-15-6-4-5-7-15/h8-10,15H,3-7,12H2,1-2H3,(H,23,25)/b14-8-
InChIKeyUXXCBWQUWXYYLH-ZSOIEALJSA-N
MW406.87 g/mol
LogP3.26
Rot. Bonds8

About methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate

methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate (PubChem CID 126197534) has the molecular formula C20H23ClN2O5 and a molecular weight of 406.87 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate
PubChem CID126197534
Molecular FormulaC20H23ClN2O5
Molecular Weight406.87 g/mol
Exact Mass406.13
IUPAC Namemethyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Cl)c1OCC(=O)OC
InChIInChI=1S/C20H23ClN2O5/c1-3-27-17-10-13(9-16(21)19(17)28-12-18(24)26-2)8-14(11-22)20(25)23-15-6-4-5-7-15/h8-10,15H,3-7,12H2,1-2H3,(H,23,25)/b14-8-
InChIKeyUXXCBWQUWXYYLH-ZSOIEALJSA-N
XLogP3.26
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.26
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'}

Analyze methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-cyano-N-cyclohexyl-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879755
(Z)-3-[4-(2-anilino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126199537
(Z)-3-[3-chloro-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197986
(Z)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197714
(Z)-3-[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196666
(Z)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200403
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196431
(Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide
CID 126195442
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 75835771
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate (CID 126197534) is methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate is CCOc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(Cl)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate?
The InChIKey is UXXCBWQUWXYYLH-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H23ClN2O5/c1-3-27-17-10-13(9-16(21)19(17)28-12-18(24)26-2)8-14(11-22)20(25)23-15-6-4-5-7-15/h8-10,15H,3-7,12H2,1-2H3,(H,23,25)/b14-8-.
What are the key properties of methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate?
methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate has a molecular weight of 406.87 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126197534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).