ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate

C17H15Cl2NO2 — CID 100940925

IUPACethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO2/c1-2-22-17(21)11-16(12-3-5-13(18)6-4-12)20-15-9-7-14(19)8-10-15/h3-11,20H,2H2,1H3/b16-11-
InChIKeyPKRGFHUHYSVKFQ-WJDWOHSUSA-N
MW336.22 g/mol
LogP5.01
Rot. Bonds5

About ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate

ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 100940925) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID100940925
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Nameethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C(\Nc1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H15Cl2NO2/c1-2-22-17(21)11-16(12-3-5-13(18)6-4-12)20-15-9-7-14(19)8-10-15/h3-11,20H,2H2,1H3/b16-11-
InChIKeyPKRGFHUHYSVKFQ-WJDWOHSUSA-N
XLogP5.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.22
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-acetamido-3-(4-chlorophenyl)prop-2-enoate
CID 11334658
[1-(4-chloroanilino)-3-ethoxy-3-oxoprop-1-enyl]azanium chloride
CID 2763884
ethyl (E)-3-[4-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]anilino]but-2-enoate
CID 5379118
ethyl N-[4-(4-chlorobenzoyl)phenyl]carbamate
CID 13021625
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851828
ethyl (Z)-3-[2-[2-(4-chlorophenyl)ethynyl]anilino]-3-phenylprop-2-enoate
CID 164679544
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl 3-[4-(ethoxycarbonylamino)anilino]but-2-enoate
CID 70457432
ethyl (Z)-3-(4-acetamidophenyl)-3-phenylprop-2-enoate
CID 11120432
methyl (Z)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)prop-2-enoate
CID 12660151
ethyl 3-(methylamino)-3-phenylprop-2-enoate
CID 58005139

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate (CID 100940925) is ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate is CCOC(=O)/C=C(\Nc1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is PKRGFHUHYSVKFQ-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c1-2-22-17(21)11-16(12-3-5-13(18)6-4-12)20-15-9-7-14(19)8-10-15/h3-11,20H,2H2,1H3/b16-11-.
What are the key properties of ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate?
ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 336.22 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-chloroanilino)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 100940925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).