2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile

C18H12ClNO — CID 63514488

IUPAC2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Oc2ccc(Cl)c3ccccc23)c1
InChIInChI=1S/C18H12ClNO/c1-12-6-7-13(11-20)18(10-12)21-17-9-8-16(19)14-4-2-3-5-15(14)17/h2-10H,1H3
InChIKeyWOXFHMPVBZCOPB-UHFFFAOYSA-N
MW293.75 g/mol
LogP5.47
Rot. Bonds2

About 2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile

2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile (PubChem CID 63514488) has the molecular formula C18H12ClNO and a molecular weight of 293.75 g/mol. Its IUPAC name is 2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile
PubChem CID63514488
Molecular FormulaC18H12ClNO
Molecular Weight293.75 g/mol
Exact Mass293.06
IUPAC Name2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Oc2ccc(Cl)c3ccccc23)c1
InChIInChI=1S/C18H12ClNO/c1-12-6-7-13(11-20)18(10-12)21-17-9-8-16(19)14-4-2-3-5-15(14)17/h2-10H,1H3
InChIKeyWOXFHMPVBZCOPB-UHFFFAOYSA-N
XLogP5.47
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.75
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-5-methylphenoxy)-5-methylbenzonitrile
CID 107928144
4-(2,5-dimethylphenoxy)naphthalene-1-carbonitrile;propane
CID 145267272
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
5-amino-2-(2-chloro-4-methylphenoxy)benzonitrile
CID 62670401
2-(2-chloro-4-methylphenoxy)-5-fluorobenzonitrile
CID 55232518
2-(2-tert-butylphenoxy)-4-methylbenzonitrile
CID 63510539
5-chloro-2-(2-fluoro-5-methylphenoxy)benzonitrile
CID 64855399
2-(2,4-difluorophenoxy)-4-methylbenzonitrile
CID 62303313
2-(4-bromo-2-methylphenoxy)-4-methylbenzonitrile
CID 63512756
2-(4-cyano-2-methoxyphenoxy)-4-methylbenzonitrile
CID 62303478
2-[2-(2-hydroxyethyl)phenoxy]-4-methylbenzonitrile
CID 107712429
2-(2-amino-5-methylphenoxy)benzonitrile
CID 43363961

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile?
The IUPAC name of 2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile (CID 63514488) is 2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile.
What is the SMILES notation for 2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile?
The canonical SMILES for 2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile is Cc1ccc(C#N)c(Oc2ccc(Cl)c3ccccc23)c1.
What is the InChIKey of 2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile?
The InChIKey is WOXFHMPVBZCOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO/c1-12-6-7-13(11-20)18(10-12)21-17-9-8-16(19)14-4-2-3-5-15(14)17/h2-10H,1H3.
What are the key properties of 2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile?
2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile has a molecular weight of 293.75 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloronaphthalen-1-yl)oxy-4-methylbenzonitrile is sourced from PubChem (CID 63514488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).