[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

C22H20N2O3 — CID 19218355

IUPAC[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)ccc1C(C)C
InChIInChI=1S/C22H20N2O3/c1-15(2)21-9-8-20(10-16(21)3)26-14-22(25)27-19-6-4-17(5-7-19)11-18(12-23)13-24/h4-11,15H,14H2,1-3H3
InChIKeyYZNQSIKPVRUQMW-UHFFFAOYSA-N
MW360.41 g/mol
LogP4.53
Rot. Bonds6

About [4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate

[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (PubChem CID 19218355) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is [4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
PubChem CID19218355
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
SMILESCc1cc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)ccc1C(C)C
InChIInChI=1S/C22H20N2O3/c1-15(2)21-9-8-20(10-16(21)3)26-14-22(25)27-19-6-4-17(5-7-19)11-18(12-23)13-24/h4-11,15H,14H2,1-3H3
InChIKeyYZNQSIKPVRUQMW-UHFFFAOYSA-N
XLogP4.53
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.53
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-(2-propan-2-ylphenoxy)acetate
CID 19218392
[4-(2,2-dicyanoethenyl)phenyl] 2-(4-methylphenoxy)acetate
CID 19212704
methyl (E)-2-cyano-3-[3-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyphenyl]prop-2-enoate
CID 19196942
[4-(2,2-dicyanoethenyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 19217944
(2-bromo-4-methylphenyl) 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19179408
[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19178314
[4-(2,2-dicyanoethenyl)phenyl] 4-(2,5-dimethylphenoxy)butanoate
CID 19218965
[4-[(2,5-dimethylphenyl)carbamoyl]phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 19180225
[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
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The IUPAC name of [4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate (CID 19218355) is [4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate is Cc1cc(OCC(=O)Oc2ccc(C=C(C#N)C#N)cc2)ccc1C(C)C.
What is the InChIKey of [4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
The InChIKey is YZNQSIKPVRUQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-15(2)21-9-8-20(10-16(21)3)26-14-22(25)27-19-6-4-17(5-7-19)11-18(12-23)13-24/h4-11,15H,14H2,1-3H3.
What are the key properties of [4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate?
[4-(2,2-dicyanoethenyl)phenyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate has a molecular weight of 360.41 g/mol, XLogP of 4.53, 6 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-(3-methyl-4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 19218355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).