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

C21H17BrN2O3 — CID 19219976

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate
SMILESCCCc1ccc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)c(Br)c1
InChIInChI=1S/C21H17BrN2O3/c1-2-3-15-6-9-20(19(22)11-15)26-14-21(25)27-18-7-4-16(5-8-18)10-17(12-23)13-24/h4-11H,2-3,14H2,1H3
InChIKeyQNKPNGQHHOMMOB-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.82
Rot. Bonds7

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

[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate (PubChem CID 19219976) has the molecular formula C21H17BrN2O3 and a molecular weight of 425.28 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate
PubChem CID19219976
Molecular FormulaC21H17BrN2O3
Molecular Weight425.28 g/mol
Exact Mass424.04
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate
SMILESCCCc1ccc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)c(Br)c1
InChIInChI=1S/C21H17BrN2O3/c1-2-3-15-6-9-20(19(22)11-15)26-14-21(25)27-18-7-4-16(5-8-18)10-17(12-23)13-24/h4-11H,2-3,14H2,1H3
InChIKeyQNKPNGQHHOMMOB-UHFFFAOYSA-N
XLogP4.82
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.82
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'}

Analyze [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 19220048
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-propylphenoxy)acetate
CID 19203339
[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-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-methylphenoxy)acetate
CID 19217881
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19218392
[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19218355
ethyl (E)-2-cyano-3-[3-ethoxy-4-[2-(4-propylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19176471
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl] 2-(2-bromo-4-phenylphenoxy)acetate
CID 19217976
1-(azepan-1-yl)-2-(2-bromo-4-propylphenoxy)ethanone
CID 19201423
[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate
CID 19218965

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate (CID 19219976) is [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate is CCCc1ccc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)c(Br)c1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate?
The InChIKey is QNKPNGQHHOMMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O3/c1-2-3-15-6-9-20(19(22)11-15)26-14-21(25)27-18-7-4-16(5-8-18)10-17(12-23)13-24/h4-11H,2-3,14H2,1H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate?
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate has a molecular weight of 425.28 g/mol, XLogP of 4.82, 7 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-propylphenoxy)acetate is sourced from PubChem (CID 19219976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).