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

C30H28Cl2N2O3 — CID 126072358

IUPAC(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C30H28Cl2N2O3/c1-5-8-22-13-21(14-24(17-33)30(35)34-27-10-7-9-19(3)20(27)4)15-28(36-6-2)29(22)37-18-23-11-12-25(31)16-26(23)32/h5,7,9-16H,1,6,8,18H2,2-4H3,(H,34,35)/b24-14+
InChIKeyOEWRIEQUIOWYQF-ZVHZXABRSA-N
MW535.47 g/mol
LogP7.86
Rot. Bonds10

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

(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126072358) has the molecular formula C30H28Cl2N2O3 and a molecular weight of 535.47 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126072358
Molecular FormulaC30H28Cl2N2O3
Molecular Weight535.47 g/mol
Exact Mass534.15
IUPAC Name(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESC=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C30H28Cl2N2O3/c1-5-8-22-13-21(14-24(17-33)30(35)34-27-10-7-9-19(3)20(27)4)15-28(36-6-2)29(22)37-18-23-11-12-25(31)16-26(23)32/h5,7,9-16H,1,6,8,18H2,2-4H3,(H,34,35)/b24-14+
InChIKeyOEWRIEQUIOWYQF-ZVHZXABRSA-N
XLogP7.86
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 57.86
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

2-[4-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126082452
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 7333347
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126196336
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-prop-2-enylphenyl]prop-2-enamide
CID 126074936
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073079
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126076871
2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126079535
(E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 126071471
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-methoxy-4-(naphthalen-2-ylmethoxy)-5-prop-2-enylphenyl]prop-2-enamide
CID 126000599
(Z)-2-cyano-N-cyclopentyl-3-[4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126198957
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126075631

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126072358) is (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide is C=CCc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(OCC)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is OEWRIEQUIOWYQF-ZVHZXABRSA-N. The full InChI is InChI=1S/C30H28Cl2N2O3/c1-5-8-22-13-21(14-24(17-33)30(35)34-27-10-7-9-19(3)20(27)4)15-28(36-6-2)29(22)37-18-23-11-12-25(31)16-26(23)32/h5,7,9-16H,1,6,8,18H2,2-4H3,(H,34,35)/b24-14+.
What are the key properties of (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 535.47 g/mol, XLogP of 7.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126072358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).