N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide

C25H23ClN2O3 — CID 4207805

IUPACN-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1c(CC=C)cc(C=C(C#N)C(=O)Nc2ccc(C)c(Cl)c2)cc1OCC
InChIInChI=1S/C25H23ClN2O3/c1-5-8-19-12-18(14-23(30-7-3)24(19)31-11-6-2)13-20(16-27)25(29)28-21-10-9-17(4)22(26)15-21/h2,5,9-10,12-15H,1,7-8,11H2,3-4H3,(H,28,29)
InChIKeyHCKNTHDYLYVBCH-UHFFFAOYSA-N
MW434.92 g/mol
LogP5.33
Rot. Bonds9

About N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide

N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide (PubChem CID 4207805) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
PubChem CID4207805
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC NameN-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
SMILESC#CCOc1c(CC=C)cc(C=C(C#N)C(=O)Nc2ccc(C)c(Cl)c2)cc1OCC
InChIInChI=1S/C25H23ClN2O3/c1-5-8-19-12-18(14-23(30-7-3)24(19)31-11-6-2)13-20(16-27)25(29)28-21-10-9-17(4)22(26)15-21/h2,5,9-10,12-15H,1,7-8,11H2,3-4H3,(H,28,29)
InChIKeyHCKNTHDYLYVBCH-UHFFFAOYSA-N
XLogP5.33
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.33
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 3985139
(E)-N-(3-chlorophenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide
CID 126071471
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126069808
(E)-N-(4-chlorophenyl)-2-cyano-3-(3-ethoxy-4-prop-2-enoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 126073079
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(3,4-diethoxy-5-prop-2-enylphenyl)prop-2-enamide
CID 7333347
(Z)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126239899
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126076871
(E)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126080702
2-[4-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxy-6-prop-2-enylphenoxy]acetic acid
CID 126079535
(E)-2-cyano-3-(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 126075081
(E)-3-[4-[(3-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-phenylprop-2-enamide
CID 126082494
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 N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide (CID 4207805) is N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide is C#CCOc1c(CC=C)cc(C=C(C#N)C(=O)Nc2ccc(C)c(Cl)c2)cc1OCC.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide?
The InChIKey is HCKNTHDYLYVBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-5-8-19-12-18(14-23(30-7-3)24(19)31-11-6-2)13-20(16-27)25(29)28-21-10-9-17(4)22(26)15-21/h2,5,9-10,12-15H,1,7-8,11H2,3-4H3,(H,28,29).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide?
N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide has a molecular weight of 434.92 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-cyano-3-(3-ethoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4207805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).