(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide

C27H28Cl2N2O3 — CID 126196336

IUPAC(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(OCC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H28Cl2N2O3/c1-3-7-19-12-18(13-21(16-30)27(32)31-23-8-5-6-9-23)14-25(33-4-2)26(19)34-17-20-10-11-22(28)15-24(20)29/h3,10-15,23H,1,4-9,17H2,2H3,(H,31,32)/b21-13-
InChIKeyWHOJFDLEPHCLMA-BKUYFWCQSA-N
MW499.44 g/mol
LogP6.67
Rot. Bonds10

About (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide

(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide (PubChem CID 126196336) has the molecular formula C27H28Cl2N2O3 and a molecular weight of 499.44 g/mol. Its IUPAC name is (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide
PubChem CID126196336
Molecular FormulaC27H28Cl2N2O3
Molecular Weight499.44 g/mol
Exact Mass498.15
IUPAC Name(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide
SMILESC=CCc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(OCC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H28Cl2N2O3/c1-3-7-19-12-18(13-21(16-30)27(32)31-23-8-5-6-9-23)14-25(33-4-2)26(19)34-17-20-10-11-22(28)15-24(20)29/h3,10-15,23H,1,4-9,17H2,2H3,(H,31,32)/b21-13-
InChIKeyWHOJFDLEPHCLMA-BKUYFWCQSA-N
XLogP6.67
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 56.67
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)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200403
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126196404
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126072358
(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-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-iodophenyl]prop-2-enamide
CID 126198064
(Z)-N-carbamoyl-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 126229506
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 44808060
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 7333347

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide (CID 126196336) is (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide is C=CCc1cc(/C=C(/C#N)C(=O)NC2CCCC2)cc(OCC)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide?
The InChIKey is WHOJFDLEPHCLMA-BKUYFWCQSA-N. The full InChI is InChI=1S/C27H28Cl2N2O3/c1-3-7-19-12-18(13-21(16-30)27(32)31-23-8-5-6-9-23)14-25(33-4-2)26(19)34-17-20-10-11-22(28)15-24(20)29/h3,10-15,23H,1,4-9,17H2,2H3,(H,31,32)/b21-13-.
What are the key properties of (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide?
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide has a molecular weight of 499.44 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide is sourced from PubChem (CID 126196336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).