4-(6-butoxynaphthalen-2-yl)benzonitrile

C21H19NO — CID 13450021

IUPAC4-(6-butoxynaphthalen-2-yl)benzonitrile
SMILESCCCCOc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C21H19NO/c1-2-3-12-23-21-11-10-19-13-18(8-9-20(19)14-21)17-6-4-16(15-22)5-7-17/h4-11,13-14H,2-3,12H2,1H3
InChIKeyPCSMPQLPEQIQAZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP5.56
Rot. Bonds5

About 4-(6-butoxynaphthalen-2-yl)benzonitrile

4-(6-butoxynaphthalen-2-yl)benzonitrile (PubChem CID 13450021) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(6-butoxynaphthalen-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(6-butoxynaphthalen-2-yl)benzonitrile
PubChem CID13450021
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name4-(6-butoxynaphthalen-2-yl)benzonitrile
SMILESCCCCOc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1
InChIInChI=1S/C21H19NO/c1-2-3-12-23-21-11-10-19-13-18(8-9-20(19)14-21)17-6-4-16(15-22)5-7-17/h4-11,13-14H,2-3,12H2,1H3
InChIKeyPCSMPQLPEQIQAZ-UHFFFAOYSA-N
XLogP5.56
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.39
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
4-[4-(4-oct-3-ynoxyphenyl)phenyl]benzonitrile
CID 101464591
4-(6-butylsulfanylnaphthalen-2-yl)benzonitrile
CID 15474608
4-decoxybenzonitrile
CID 19021371
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
4-(6-nonylnaphthalen-2-yl)benzonitrile
CID 631985
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563
6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile
CID 151847211

Frequently Asked Questions

What is the IUPAC name of 4-(6-butoxynaphthalen-2-yl)benzonitrile?
The IUPAC name of 4-(6-butoxynaphthalen-2-yl)benzonitrile (CID 13450021) is 4-(6-butoxynaphthalen-2-yl)benzonitrile.
What is the SMILES notation for 4-(6-butoxynaphthalen-2-yl)benzonitrile?
The canonical SMILES for 4-(6-butoxynaphthalen-2-yl)benzonitrile is CCCCOc1ccc2cc(-c3ccc(C#N)cc3)ccc2c1.
What is the InChIKey of 4-(6-butoxynaphthalen-2-yl)benzonitrile?
The InChIKey is PCSMPQLPEQIQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-2-3-12-23-21-11-10-19-13-18(8-9-20(19)14-21)17-6-4-16(15-22)5-7-17/h4-11,13-14H,2-3,12H2,1H3.
What are the key properties of 4-(6-butoxynaphthalen-2-yl)benzonitrile?
4-(6-butoxynaphthalen-2-yl)benzonitrile has a molecular weight of 301.39 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-butoxynaphthalen-2-yl)benzonitrile is sourced from PubChem (CID 13450021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).