3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile

C25H30N2O2 — CID 67069748

IUPAC3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
SMILESN#CCCc1ccc(OCCCCCCCOc2ccc(CCC#N)cc2)cc1
InChIInChI=1S/C25H30N2O2/c26-18-6-8-22-10-14-24(15-11-22)28-20-4-2-1-3-5-21-29-25-16-12-23(13-17-25)9-7-19-27/h10-17H,1-9,20-21H2
InChIKeyHNNXCKFWSSGMQE-UHFFFAOYSA-N
MW390.53 g/mol
LogP6.01
Rot. Bonds14

About 3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile

3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile (PubChem CID 67069748) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
PubChem CID67069748
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile
SMILESN#CCCc1ccc(OCCCCCCCOc2ccc(CCC#N)cc2)cc1
InChIInChI=1S/C25H30N2O2/c26-18-6-8-22-10-14-24(15-11-22)28-20-4-2-1-3-5-21-29-25-16-12-23(13-17-25)9-7-19-27/h10-17H,1-9,20-21H2
InChIKeyHNNXCKFWSSGMQE-UHFFFAOYSA-N
XLogP6.01
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methoxyethoxy)phenyl]propanenitrile
CID 98014003
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526
3-[4-[3-[4-(2-isocyanoethyl)phenoxy]propoxy]phenyl]propanenitrile
CID 58369848
3-[4-(2,2-difluoropropoxy)phenyl]propanenitrile
CID 84789993
2-[4-[7-[4-(2-aminoethyl)phenoxy]heptoxy]phenyl]ethanamine
CID 138454042
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
5-[4-(2-hydroxypropyl)phenoxy]pentanenitrile
CID 113323096
4-[4-[3-(dimethylamino)butyl]phenoxy]butanenitrile;hydrochloride
CID 70383786
3-(4-cyclopentyloxyphenyl)propanenitrile
CID 82471335
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile?
The IUPAC name of 3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile (CID 67069748) is 3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile is N#CCCc1ccc(OCCCCCCCOc2ccc(CCC#N)cc2)cc1.
What is the InChIKey of 3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile?
The InChIKey is HNNXCKFWSSGMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c26-18-6-8-22-10-14-24(15-11-22)28-20-4-2-1-3-5-21-29-25-16-12-23(13-17-25)9-7-19-27/h10-17H,1-9,20-21H2.
What are the key properties of 3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile?
3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile has a molecular weight of 390.53 g/mol, XLogP of 6.01, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[4-(2-cyanoethyl)phenoxy]heptoxy]phenyl]propanenitrile is sourced from PubChem (CID 67069748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).