(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide

C24H23ClN2O3 — CID 126073079

IUPAC(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
SMILESC=CCOc1c(CC=C)cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C24H23ClN2O3/c1-4-7-18-13-17(15-22(29-6-3)23(18)30-12-5-2)14-19(16-26)24(28)27-21-10-8-20(25)9-11-21/h4-5,8-11,13-15H,1-2,6-7,12H2,3H3,(H,27,28)/b19-14+
InChIKeyNTPPUCREQOQKTJ-XMHGGMMESA-N
MW422.91 g/mol
LogP5.58
Rot. Bonds10

About (E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide

(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide (PubChem CID 126073079) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is (E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
PubChem CID126073079
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
SMILESC=CCOc1c(CC=C)cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc1OCC
InChIInChI=1S/C24H23ClN2O3/c1-4-7-18-13-17(15-22(29-6-3)23(18)30-12-5-2)14-19(16-26)24(28)27-21-10-8-20(25)9-11-21/h4-5,8-11,13-15H,1-2,6-7,12H2,3H3,(H,27,28)/b19-14+
InChIKeyNTPPUCREQOQKTJ-XMHGGMMESA-N
XLogP5.58
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.91
LogP ≤ 55.58
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

(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126080702
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 7333347
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126069808
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)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126076871
N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 4207805
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234562
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94848872
(E)-N-benzyl-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073157
4-[[4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126081107

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide (CID 126073079) is (E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide is C=CCOc1c(CC=C)cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)cc1OCC.
What is the InChIKey of (E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide?
The InChIKey is NTPPUCREQOQKTJ-XMHGGMMESA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-4-7-18-13-17(15-22(29-6-3)23(18)30-12-5-2)14-19(16-26)24(28)27-21-10-8-20(25)9-11-21/h4-5,8-11,13-15H,1-2,6-7,12H2,3H3,(H,27,28)/b19-14+.
What are the key properties of (E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide?
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide has a molecular weight of 422.91 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide is sourced from PubChem (CID 126073079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).