2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

C27H25ClN2O3 — CID 21375425

IUPAC2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H25ClN2O3/c1-4-32-25-15-20(13-22(16-29)21-9-5-18(2)6-10-21)14-24(28)27(25)33-17-26(31)30-23-11-7-19(3)8-12-23/h5-15H,4,17H2,1-3H3,(H,30,31)/b22-13-
InChIKeyWHPFGOJSGKZUOP-XKZIYDEJSA-N
MW460.96 g/mol
LogP6.44
Rot. Bonds8

About 2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 21375425) has the molecular formula C27H25ClN2O3 and a molecular weight of 460.96 g/mol. Its IUPAC name is 2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
PubChem CID21375425
Molecular FormulaC27H25ClN2O3
Molecular Weight460.96 g/mol
Exact Mass460.16
IUPAC Name2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
SMILESCCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C27H25ClN2O3/c1-4-32-25-15-20(13-22(16-29)21-9-5-18(2)6-10-21)14-24(28)27(25)33-17-26(31)30-23-11-7-19(3)8-12-23/h5-15H,4,17H2,1-3H3,(H,30,31)/b22-13-
InChIKeyWHPFGOJSGKZUOP-XKZIYDEJSA-N
XLogP6.44
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.96
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[(Z)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 124652556
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 21375424
2-[2-chloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126394805
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126231778
2-[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-ethoxyphenoxy]acetic acid
CID 1291084
4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
CID 2240961
2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126396634
2-[2-chloro-4-[2-cyano-2-(3-nitrophenyl)ethenyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 3894012
methyl 4-[[(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126230550
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375174

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 21375425) is 2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(/C=C(/C#N)c2ccc(C)cc2)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
The InChIKey is WHPFGOJSGKZUOP-XKZIYDEJSA-N. The full InChI is InChI=1S/C27H25ClN2O3/c1-4-32-25-15-20(13-22(16-29)21-9-5-18(2)6-10-21)14-24(28)27(25)33-17-26(31)30-23-11-7-19(3)8-12-23/h5-15H,4,17H2,1-3H3,(H,30,31)/b22-13-.
What are the key properties of 2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?
2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 460.96 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 21375425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).