4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile

C17H22N2O3 — CID 140704386

IUPAC4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile
SMILES[C-]#[N+]CCCOc1cc(OCCC)cc(OCCCC#N)c1
InChIInChI=1S/C17H22N2O3/c1-3-9-20-15-12-16(21-10-5-4-7-18)14-17(13-15)22-11-6-8-19-2/h12-14H,3-6,8-11H2,1H3
InChIKeyUWYNPNBOQJXIPI-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.85
Rot. Bonds11

About 4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile

4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile (PubChem CID 140704386) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile
PubChem CID140704386
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile
SMILES[C-]#[N+]CCCOc1cc(OCCC)cc(OCCCC#N)c1
InChIInChI=1S/C17H22N2O3/c1-3-9-20-15-12-16(21-10-5-4-7-18)14-17(13-15)22-11-6-8-19-2/h12-14H,3-6,8-11H2,1H3
InChIKeyUWYNPNBOQJXIPI-UHFFFAOYSA-N
XLogP3.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dimethoxyphenoxy)pentanenitrile
CID 55025373
1-isocyanooctane;8-isocyanooctanenitrile
CID 161128912
3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile
CID 58369848
1,3,5-tributoxybenzene
CID 15933337
4-(3,5-ditert-butyl-4-hydroxyphenoxy)butanenitrile
CID 15027734
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
(E)-3-[2-(3-cyanopropoxy)-4-propoxyphenyl]prop-2-enoic acid
CID 43472411
N-(3-cyanopropyl)-3-propoxybenzamide
CID 62920708
4-[4-(propylaminomethyl)phenoxy]butanenitrile
CID 60878188
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
3-(2-cyanoethoxy)-5-methoxybenzonitrile
CID 103566780

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile?
The IUPAC name of 4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile (CID 140704386) is 4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile is [C-]#[N+]CCCOc1cc(OCCC)cc(OCCCC#N)c1.
What is the InChIKey of 4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile?
The InChIKey is UWYNPNBOQJXIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-3-9-20-15-12-16(21-10-5-4-7-18)14-17(13-15)22-11-6-8-19-2/h12-14H,3-6,8-11H2,1H3.
What are the key properties of 4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile?
4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile has a molecular weight of 302.37 g/mol, XLogP of 3.85, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-isocyanopropoxy)-5-propoxyphenoxy]butanenitrile is sourced from PubChem (CID 140704386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).