3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile

C21H22N2O — CID 14365779

IUPAC3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile
SMILESCCCCCc1ccc(CCc2ccc(O)cc2)c(C#N)c1C#N
InChIInChI=1S/C21H22N2O/c1-2-3-4-5-17-10-11-18(21(15-23)20(17)14-22)9-6-16-7-12-19(24)13-8-16/h7-8,10-13,24H,2-6,9H2,1H3
InChIKeyJZOJCWYAMQIMJI-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.65
Rot. Bonds7

About 3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile

3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile (PubChem CID 14365779) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile
PubChem CID14365779
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile
SMILESCCCCCc1ccc(CCc2ccc(O)cc2)c(C#N)c1C#N
InChIInChI=1S/C21H22N2O/c1-2-3-4-5-17-10-11-18(21(15-23)20(17)14-22)9-6-16-7-12-19(24)13-8-16/h7-8,10-13,24H,2-6,9H2,1H3
InChIKeyJZOJCWYAMQIMJI-UHFFFAOYSA-N
XLogP4.65
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
3-iodo-6-pentylbenzene-1,2-dicarbonitrile
CID 141320938
5-hydroxy-2-pentylbenzonitrile
CID 20571558
tris(4-octylphenol);propane
CID 90866185
CID 162318522
CID 162318522
nickel;4-octylphenol
CID 87833867
calcium;hydride;4-octylphenol
CID 173256756
calcium;hydride;4-tetradecylphenol
CID 174582359
barium(2+);hydride;4-nonylphenol
CID 173156845
methanolate;nickel(3+);4-octylphenol
CID 159960852
calcium;4-dodecylphenol;hydride;sulfane
CID 174796411
4-butylphenol;tungsten
CID 174758928

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile (CID 14365779) is 3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile is CCCCCc1ccc(CCc2ccc(O)cc2)c(C#N)c1C#N.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile?
The InChIKey is JZOJCWYAMQIMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-2-3-4-5-17-10-11-18(21(15-23)20(17)14-22)9-6-16-7-12-19(24)13-8-16/h7-8,10-13,24H,2-6,9H2,1H3.
What are the key properties of 3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile?
3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile has a molecular weight of 318.42 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 14365779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).