(Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide

C26H22Cl2N2O3 — CID 19183896

IUPAC(Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NCCc2ccccc2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H22Cl2N2O3/c1-32-25-15-19(10-11-24(25)33-17-21-22(27)8-5-9-23(21)28)14-20(16-29)26(31)30-13-12-18-6-3-2-4-7-18/h2-11,14-15H,12-13,17H2,1H3,(H,30,31)/b20-14-
InChIKeyBNFVBQIJSKBMBU-ZHZULCJRSA-N
MW481.38 g/mol
LogP5.85
Rot. Bonds9

About (Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide

(Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide (PubChem CID 19183896) has the molecular formula C26H22Cl2N2O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide
PubChem CID19183896
Molecular FormulaC26H22Cl2N2O3
Molecular Weight481.38 g/mol
Exact Mass480.10
IUPAC Name(Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NCCc2ccccc2)ccc1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C26H22Cl2N2O3/c1-32-25-15-19(10-11-24(25)33-17-21-22(27)8-5-9-23(21)28)14-20(16-29)26(31)30-13-12-18-6-3-2-4-7-18/h2-11,14-15H,12-13,17H2,1H3,(H,30,31)/b20-14-
InChIKeyBNFVBQIJSKBMBU-ZHZULCJRSA-N
XLogP5.85
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.38
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183882
(Z)-2-cyano-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183894
(Z)-3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 19183866
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(3-phenylpropyl)prop-2-enamide
CID 126244952
(E)-3-(3-chloro-5-methoxy-4-propoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 30831570
(Z)-2-cyano-3-(3,4-dichlorophenyl)-N-(2-phenylethyl)prop-2-enamide
CID 19183864
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-(2-phenylethyl)prop-2-enamide
CID 5224430
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126240476
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 44807233
3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 3804520
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 44808213
(Z)-3-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126239284

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide (CID 19183896) is (Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NCCc2ccccc2)ccc1OCc1c(Cl)cccc1Cl.
What is the InChIKey of (Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is BNFVBQIJSKBMBU-ZHZULCJRSA-N. The full InChI is InChI=1S/C26H22Cl2N2O3/c1-32-25-15-19(10-11-24(25)33-17-21-22(27)8-5-9-23(21)28)14-20(16-29)26(31)30-13-12-18-6-3-2-4-7-18/h2-11,14-15H,12-13,17H2,1H3,(H,30,31)/b20-14-.
What are the key properties of (Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide?
(Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 481.38 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 19183896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).