7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile

C36H52N2O4 — CID 102361526

IUPAC7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
SMILESN#CCCCCCCOc1ccc(OCCCCCCCCCCOc2ccc(OCCCCCCC#N)cc2)cc1
InChIInChI=1S/C36H52N2O4/c37-27-13-7-5-11-17-31-41-35-23-19-33(20-24-35)39-29-15-9-3-1-2-4-10-16-30-40-34-21-25-36(26-22-34)42-32-18-12-6-8-14-28-38/h19-26H,1-18,29-32H2
InChIKeyAXAMQNQGJOEBHJ-UHFFFAOYSA-N
MW576.82 g/mol
LogP9.97
Rot. Bonds27

About 7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile

7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile (PubChem CID 102361526) has the molecular formula C36H52N2O4 and a molecular weight of 576.82 g/mol. Its IUPAC name is 7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile.

Molecular Properties

Compound Name7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
PubChem CID102361526
Molecular FormulaC36H52N2O4
Molecular Weight576.82 g/mol
Exact Mass576.39
IUPAC Name7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
SMILESN#CCCCCCCOc1ccc(OCCCCCCCCCCOc2ccc(OCCCCCCC#N)cc2)cc1
InChIInChI=1S/C36H52N2O4/c37-27-13-7-5-11-17-31-41-35-23-19-33(20-24-35)39-29-15-9-3-1-2-4-10-16-30-40-34-21-25-36(26-22-34)42-32-18-12-6-8-14-28-38/h19-26H,1-18,29-32H2
InChIKeyAXAMQNQGJOEBHJ-UHFFFAOYSA-N
XLogP9.97
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
CID 67069748
5-[4-(1-aminopropyl)phenoxy]pentanenitrile
CID 54966257
5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
CID 113323096
5-[4-(2-methylbutan-2-yl)phenoxy]pentanenitrile
CID 60673565
5-[4-[(1R)-1-hydroxypropyl]phenoxy]pentanenitrile
CID 78933493
6-(3,4,5-trifluorophenoxy)hexanenitrile
CID 91656735
4-(4-hexoxyphenyl)pentanenitrile
CID 83932713
5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pentanenitrile
CID 54965695
5-(3-chloro-4-fluorophenoxy)pentanenitrile
CID 60673566
5-[[6-(hydroxymethyl)-3-pyridinyl]oxy]pentanenitrile
CID 79794446
5-(3,5-dimethoxyphenoxy)pentanenitrile
CID 55025373

Frequently Asked Questions

What is the IUPAC name of 7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile?
The IUPAC name of 7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile (CID 102361526) is 7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile.
What is the SMILES notation for 7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile?
The canonical SMILES for 7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile is N#CCCCCCCOc1ccc(OCCCCCCCCCCOc2ccc(OCCCCCCC#N)cc2)cc1.
What is the InChIKey of 7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile?
The InChIKey is AXAMQNQGJOEBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O4/c37-27-13-7-5-11-17-31-41-35-23-19-33(20-24-35)39-29-15-9-3-1-2-4-10-16-30-40-34-21-25-36(26-22-34)42-32-18-12-6-8-14-28-38/h19-26H,1-18,29-32H2.
What are the key properties of 7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile?
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile has a molecular weight of 576.82 g/mol, XLogP of 9.97, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile is sourced from PubChem (CID 102361526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).