[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C18H12ClFN2O3 — CID 8663880

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H12ClFN2O3/c19-14-5-4-13(10-21)16(9-14)22-17(23)11-25-18(24)8-3-12-1-6-15(20)7-2-12/h1-9H,11H2,(H,22,23)/b8-3+
InChIKeyCHPIBIKQOQULQJ-FPYGCLRLSA-N
MW358.76 g/mol
LogP3.55
Rot. Bonds5

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 8663880) has the molecular formula C18H12ClFN2O3 and a molecular weight of 358.76 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID8663880
Molecular FormulaC18H12ClFN2O3
Molecular Weight358.76 g/mol
Exact Mass358.05
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESN#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H12ClFN2O3/c19-14-5-4-13(10-21)16(9-14)22-17(23)11-25-18(24)8-3-12-1-6-15(20)7-2-12/h1-9H,11H2,(H,22,23)/b8-3+
InChIKeyCHPIBIKQOQULQJ-FPYGCLRLSA-N
XLogP3.55
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.76
LogP ≤ 53.55
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-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 7967768
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663913
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791018
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 7826005
[2-(4-fluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516436
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7764075
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552471
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949584
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504530
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792899
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-fluorophenyl)prop-2-enoate
CID 5116576

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 8663880) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is N#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is CHPIBIKQOQULQJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C18H12ClFN2O3/c19-14-5-4-13(10-21)16(9-14)22-17(23)11-25-18(24)8-3-12-1-6-15(20)7-2-12/h1-9H,11H2,(H,22,23)/b8-3+.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 358.76 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 8663880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).