4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile

C16H14ClNO — CID 114322735

IUPAC4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile
SMILESCc1cc(C)cc(COc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C16H14ClNO/c1-11-5-12(2)7-13(6-11)10-19-16-8-15(17)4-3-14(16)9-18/h3-8H,10H2,1-2H3
InChIKeyXTDNYOZHTBMYNF-UHFFFAOYSA-N
MW271.75 g/mol
LogP4.41
Rot. Bonds3

About 4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile

4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile (PubChem CID 114322735) has the molecular formula C16H14ClNO and a molecular weight of 271.75 g/mol. Its IUPAC name is 4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile
PubChem CID114322735
Molecular FormulaC16H14ClNO
Molecular Weight271.75 g/mol
Exact Mass271.08
IUPAC Name4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile
SMILESCc1cc(C)cc(COc2cc(Cl)ccc2C#N)c1
InChIInChI=1S/C16H14ClNO/c1-11-5-12(2)7-13(6-11)10-19-16-8-15(17)4-3-14(16)9-18/h3-8H,10H2,1-2H3
InChIKeyXTDNYOZHTBMYNF-UHFFFAOYSA-N
XLogP4.41
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-aminophenyl)methoxy]-4-chlorobenzonitrile
CID 63082961
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494
4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile
CID 114322730
1,4-dichloro-2-[(3,5-dimethylphenyl)methoxy]benzene
CID 78906184
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
4-chloro-2-[(4-iodophenyl)methoxy]benzonitrile
CID 113277305
4-chloro-2-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 112630475
4-chloro-2-ethoxybenzonitrile
CID 22721189
4-chloro-2-(chloromethoxy)benzonitrile
CID 130564109
4-chloro-2-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 114322743
2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 105345008
4-chloro-2-(1,2-oxazol-4-ylmethoxy)benzonitrile
CID 114322638

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile?
The IUPAC name of 4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile (CID 114322735) is 4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile?
The canonical SMILES for 4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile is Cc1cc(C)cc(COc2cc(Cl)ccc2C#N)c1.
What is the InChIKey of 4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile?
The InChIKey is XTDNYOZHTBMYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO/c1-11-5-12(2)7-13(6-11)10-19-16-8-15(17)4-3-14(16)9-18/h3-8H,10H2,1-2H3.
What are the key properties of 4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile?
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile has a molecular weight of 271.75 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile is sourced from PubChem (CID 114322735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).