[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate

C19H14N2O3 — CID 19212704

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C19H14N2O3/c1-14-2-6-17(7-3-14)23-13-19(22)24-18-8-4-15(5-9-18)10-16(11-20)12-21/h2-10H,13H2,1H3
InChIKeyIBCZTGYAQNHWMI-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.41
Rot. Bonds5

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

[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate (PubChem CID 19212704) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
PubChem CID19212704
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
SMILESCc1ccc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1
InChIInChI=1S/C19H14N2O3/c1-14-2-6-17(7-3-14)23-13-19(22)24-18-8-4-15(5-9-18)10-16(11-20)12-21/h2-10H,13H2,1H3
InChIKeyIBCZTGYAQNHWMI-UHFFFAOYSA-N
XLogP3.41
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.41
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-(3,5-dimethylphenoxy)acetate
CID 19217544
[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19218355
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-propan-2-ylphenoxy)acetate
CID 19218392
[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate
CID 19218965
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 19220048
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-bromo-4-propylphenoxy)acetate
CID 19219976
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]phenyl] 2-phenoxyacetate
CID 39114076
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-methylphenoxy)acetate
CID 19179553
methyl (E)-2-cyano-3-[3-methoxy-4-[2-(4-methylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19173767
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate (CID 19212704) is [4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate is Cc1ccc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate?
The InChIKey is IBCZTGYAQNHWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c1-14-2-6-17(7-3-14)23-13-19(22)24-18-8-4-15(5-9-18)10-16(11-20)12-21/h2-10H,13H2,1H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate?
[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate has a molecular weight of 318.33 g/mol, XLogP of 3.41, 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-(4-methylphenoxy)acetate is sourced from PubChem (CID 19212704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).