[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C19H14Cl2N2O3 — CID 7628747

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESN#CCc1ccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H14Cl2N2O3/c20-16-7-3-14(11-17(16)21)4-8-19(25)26-12-18(24)23-15-5-1-13(2-6-15)9-10-22/h1-8,11H,9,12H2,(H,23,24)/b8-4+
InChIKeyWAPJFNURKFIJGZ-XBXARRHUSA-N
MW389.24 g/mol
LogP4.25
Rot. Bonds6

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 7628747) has the molecular formula C19H14Cl2N2O3 and a molecular weight of 389.24 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID7628747
Molecular FormulaC19H14Cl2N2O3
Molecular Weight389.24 g/mol
Exact Mass388.04
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESN#CCc1ccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H14Cl2N2O3/c20-16-7-3-14(11-17(16)21)4-8-19(25)26-12-18(24)23-15-5-1-13(2-6-15)9-10-22/h1-8,11H,9,12H2,(H,23,24)/b8-4+
InChIKeyWAPJFNURKFIJGZ-XBXARRHUSA-N
XLogP4.25
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 8955118
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 8871895
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736477
[2-(2-cyanoethylamino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997069
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 9059056
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-pent-2-enoate
CID 8782427
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997092
(E)-3-(3-chloro-4-methylphenyl)-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 26375311
[2-(4-carbamoylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7881022
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 46793025

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 7628747) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is N#CCc1ccc(NC(=O)COC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is WAPJFNURKFIJGZ-XBXARRHUSA-N. The full InChI is InChI=1S/C19H14Cl2N2O3/c20-16-7-3-14(11-17(16)21)4-8-19(25)26-12-18(24)23-15-5-1-13(2-6-15)9-10-22/h1-8,11H,9,12H2,(H,23,24)/b8-4+.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 389.24 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 7628747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).