[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

C18H12Cl2N2O3 — CID 7787140

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESN#Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C18H12Cl2N2O3/c19-14-3-1-2-12(8-14)4-7-18(24)25-11-17(23)22-15-6-5-13(10-21)16(20)9-15/h1-9H,11H2,(H,22,23)/b7-4+
InChIKeyXCNPVDTVGPAEEN-QPJJXVBHSA-N
MW375.21 g/mol
LogP4.06
Rot. Bonds5

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 7787140) has the molecular formula C18H12Cl2N2O3 and a molecular weight of 375.21 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID7787140
Molecular FormulaC18H12Cl2N2O3
Molecular Weight375.21 g/mol
Exact Mass374.02
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESN#Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C18H12Cl2N2O3/c19-14-3-1-2-12(8-14)4-7-18(24)25-11-17(23)22-15-6-5-13(10-21)16(20)9-15/h1-9H,11H2,(H,22,23)/b7-4+
InChIKeyXCNPVDTVGPAEEN-QPJJXVBHSA-N
XLogP4.06
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 54.06
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-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286103
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methylphenyl)prop-2-enoate
CID 7883197
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42968369
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2398251
[2-(3-chloroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543537
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949456
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967768
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874260
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 41358431

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate (CID 7787140) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is N#Cc1ccc(NC(=O)COC(=O)/C=C/c2cccc(Cl)c2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is XCNPVDTVGPAEEN-QPJJXVBHSA-N. The full InChI is InChI=1S/C18H12Cl2N2O3/c19-14-3-1-2-12(8-14)4-7-18(24)25-11-17(23)22-15-6-5-13(10-21)16(20)9-15/h1-9H,11H2,(H,22,23)/b7-4+.
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 375.21 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7787140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).