2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate

C22H22N2O3 — CID 143609444

IUPAC2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate
SMILESCC(C)(C#N)CCC(=O)OCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H22N2O3/c1-22(2,16-24)12-11-21(25)27-14-13-26-20-9-7-19(8-10-20)18-5-3-17(15-23)4-6-18/h3-10H,11-14H2,1-2H3
InChIKeyFZWLRVOYKZGMCE-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.48
Rot. Bonds8

About 2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate

2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate (PubChem CID 143609444) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate.

Molecular Properties

Compound Name2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate
PubChem CID143609444
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate
SMILESCC(C)(C#N)CCC(=O)OCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C22H22N2O3/c1-22(2,16-24)12-11-21(25)27-14-13-26-20-9-7-19(8-10-20)18-5-3-17(15-23)4-6-18/h3-10H,11-14H2,1-2H3
InChIKeyFZWLRVOYKZGMCE-UHFFFAOYSA-N
XLogP4.48
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 4-cyano-4-methylheptanedioate
CID 89086785
2-[2-[2-[4-(4-cyanophenyl)phenoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 102215087
1-O,5-O-bis[4-(4-cyanophenyl)phenyl] 3-O-[2-[4-[4-(4-methylphenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
CID 143609480
butyl 4-cyano-4-methylpentanoate
CID 123643608
2-(4-cyanophenoxy)ethyl 2-(4-ethylphenoxy)acetate
CID 30046988
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
[9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate
CID 132510517
3-O-[2-[[2-cyano-5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-5-oxopentanoyl]oxymethyl]-2-[[5-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-2-[3-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethoxy]-3-oxopropyl]-2-isocyano-5-oxopentanoyl]oxymethyl]butyl] 1-O,5-O-bis[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 3-cyanopentane-1,3,5-tricarboxylate
CID 59253767
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
ethyl 3-[2-(4-cyanophenoxy)ethyl-methylamino]propanoate
CID 62012609

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate?
The IUPAC name of 2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate (CID 143609444) is 2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate.
What is the SMILES notation for 2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate?
The canonical SMILES for 2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate is CC(C)(C#N)CCC(=O)OCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate?
The InChIKey is FZWLRVOYKZGMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-22(2,16-24)12-11-21(25)27-14-13-26-20-9-7-19(8-10-20)18-5-3-17(15-23)4-6-18/h3-10H,11-14H2,1-2H3.
What are the key properties of 2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate?
2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate has a molecular weight of 362.43 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyanophenyl)phenoxy]ethyl 4-cyano-4-methylpentanoate is sourced from PubChem (CID 143609444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).