5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile

C19H22N2O4 — CID 14820150

IUPAC5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile
SMILESCC(=O)c1cc(C=O)c(OCCCCC#N)cc1OCCCCC#N
InChIInChI=1S/C19H22N2O4/c1-15(23)17-12-16(14-22)18(24-10-6-2-4-8-20)13-19(17)25-11-7-3-5-9-21/h12-14H,2-7,10-11H2,1H3
InChIKeyKBVBIOTWEPWMSF-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.85
Rot. Bonds12

About 5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile

5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile (PubChem CID 14820150) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile
PubChem CID14820150
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile
SMILESCC(=O)c1cc(C=O)c(OCCCCC#N)cc1OCCCCC#N
InChIInChI=1S/C19H22N2O4/c1-15(23)17-12-16(14-22)18(24-10-6-2-4-8-20)13-19(17)25-11-7-3-5-9-21/h12-14H,2-7,10-11H2,1H3
InChIKeyKBVBIOTWEPWMSF-UHFFFAOYSA-N
XLogP3.85
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-acetyl-5-hydroxy-2-methylphenoxy)pentanenitrile
CID 14820062
5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
CID 15747299
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
1-(4-acetyl-2,5-dihexadecoxyphenyl)ethanone
CID 101035610
5-acetyl-4-bromo-2-ethoxybenzaldehyde
CID 171001056
4-[4-(diaminomethylideneamino)butoxy]-2-[3-(diaminomethylideneamino)propoxy]-5-formylbenzamide
CID 123612324
5-(4-formyl-2-nitrophenoxy)pentanenitrile
CID 60673949
4-acetyl-5-ethoxy-2-nitrobenzaldehyde
CID 171016598
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
2,4-dibutoxy-5-chlorobenzaldehyde
CID 164897800

Frequently Asked Questions

What is the IUPAC name of 5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile?
The IUPAC name of 5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile (CID 14820150) is 5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile?
The canonical SMILES for 5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile is CC(=O)c1cc(C=O)c(OCCCCC#N)cc1OCCCCC#N.
What is the InChIKey of 5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile?
The InChIKey is KBVBIOTWEPWMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-15(23)17-12-16(14-22)18(24-10-6-2-4-8-20)13-19(17)25-11-7-3-5-9-21/h12-14H,2-7,10-11H2,1H3.
What are the key properties of 5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile?
5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile has a molecular weight of 342.40 g/mol, XLogP of 3.85, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-acetyl-5-(4-cyanobutoxy)-2-formylphenoxy]pentanenitrile is sourced from PubChem (CID 14820150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).