(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide

C26H27ClN2O3 — CID 126196404

IUPAC(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(OC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O3/c1-3-6-20-13-19(14-21(16-28)26(30)29-23-7-4-5-8-23)15-24(31-2)25(20)32-17-18-9-11-22(27)12-10-18/h3,9-15,23H,1,4-8,17H2,2H3,(H,29,30)/b21-14-
InChIKeyLUBVDMCZZPVSMZ-STZFKDTASA-N
MW450.97 g/mol
LogP5.62
Rot. Bonds9

About (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide

(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 126196404) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID126196404
Molecular FormulaC26H27ClN2O3
Molecular Weight450.97 g/mol
Exact Mass450.17
IUPAC Name(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(OC)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O3/c1-3-6-20-13-19(14-21(16-28)26(30)29-23-7-4-5-8-23)15-24(31-2)25(20)32-17-18-9-11-22(27)12-10-18/h3,9-15,23H,1,4-8,17H2,2H3,(H,29,30)/b21-14-
InChIKeyLUBVDMCZZPVSMZ-STZFKDTASA-N
XLogP5.62
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126198957
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126197747
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126196336
(Z)-2-cyano-N-cyclopentyl-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 48913143
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196431
(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-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(Z)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196071
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126198634
(Z)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126197714
(Z)-2-cyano-N-cyclohexyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 839975

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide (CID 126196404) is (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(OC)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is LUBVDMCZZPVSMZ-STZFKDTASA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-3-6-20-13-19(14-21(16-28)26(30)29-23-7-4-5-8-23)15-24(31-2)25(20)32-17-18-9-11-22(27)12-10-18/h3,9-15,23H,1,4-8,17H2,2H3,(H,29,30)/b21-14-.
What are the key properties of (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide?
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 450.97 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 126196404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).