[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate

C18H10BrClN2O3 — CID 19220048

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C18H10BrClN2O3/c19-16-8-14(20)3-6-17(16)24-11-18(23)25-15-4-1-12(2-5-15)7-13(9-21)10-22/h1-8H,11H2
InChIKeyHDVYXCXSAQEIEA-UHFFFAOYSA-N
MW417.65 g/mol
LogP4.52
Rot. Bonds5

About [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate

[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 19220048) has the molecular formula C18H10BrClN2O3 and a molecular weight of 417.65 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID19220048
Molecular FormulaC18H10BrClN2O3
Molecular Weight417.65 g/mol
Exact Mass415.96
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESN#CC(C#N)=Cc1ccc(OC(=O)COc2ccc(Cl)cc2Br)cc1
InChIInChI=1S/C18H10BrClN2O3/c19-16-8-14(20)3-6-17(16)24-11-18(23)25-15-4-1-12(2-5-15)7-13(9-21)10-22/h1-8H,11H2
InChIKeyHDVYXCXSAQEIEA-UHFFFAOYSA-N
XLogP4.52
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.65
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate
CID 19219976
(4-phenylphenyl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010692
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944
[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19217544
[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
CID 19212704
[4-(2-methylbutan-2-yl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 23010707
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19218392
(2-oxochromen-7-yl) 2-(2-bromo-4-chlorophenoxy)acetate
CID 7920899
(4-bromophenyl) 2-(2,5-dichlorophenoxy)acetate
CID 19179126
[4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19217881
(2-bromo-4-chlorophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 4564882
[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19218355

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 19220048) is [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate is N#CC(C#N)=Cc1ccc(OC(=O)COc2ccc(Cl)cc2Br)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is HDVYXCXSAQEIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrClN2O3/c19-16-8-14(20)3-6-17(16)24-11-18(23)25-15-4-1-12(2-5-15)7-13(9-21)10-22/h1-8H,11H2.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate?
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 417.65 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 19220048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).