4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile

C17H16ClNO2 — CID 63512823

IUPAC4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
SMILESCc1ccc(OCCCOc2ccc(C#N)cc2)c(Cl)c1
InChIInChI=1S/C17H16ClNO2/c1-13-3-8-17(16(18)11-13)21-10-2-9-20-15-6-4-14(12-19)5-7-15/h3-8,11H,2,9-10H2,1H3
InChIKeyJKGHSJYPRYCURU-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.37
Rot. Bonds6

About 4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile

4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile (PubChem CID 63512823) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
PubChem CID63512823
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
SMILESCc1ccc(OCCCOc2ccc(C#N)cc2)c(Cl)c1
InChIInChI=1S/C17H16ClNO2/c1-13-3-8-17(16(18)11-13)21-10-2-9-20-15-6-4-14(12-19)5-7-15/h3-8,11H,2,9-10H2,1H3
InChIKeyJKGHSJYPRYCURU-UHFFFAOYSA-N
XLogP4.37
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.37
H-Bond Donors ≤ 50
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-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile
CID 43213511
4-(2-chloro-4-methylphenoxy)butanenitrile
CID 62669172
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
[4-[2-(2-chloro-4-methylphenoxy)ethoxy]phenyl]boronic acid
CID 62673438
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
3-chloro-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 60667254
3-chloro-4-(6-hydroxyhexoxy)benzonitrile
CID 107703782
4-[2-(2-methoxy-5-methylanilino)ethoxy]benzonitrile
CID 51248463
4-[[2-[(4-cyanophenyl)methoxy]-4-methylphenoxy]methyl]benzonitrile
CID 143291825
2,4-dichloro-1-[3-(4-methoxyphenoxy)propoxy]benzene
CID 2252113

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile?
The IUPAC name of 4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile (CID 63512823) is 4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile is Cc1ccc(OCCCOc2ccc(C#N)cc2)c(Cl)c1.
What is the InChIKey of 4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile?
The InChIKey is JKGHSJYPRYCURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-13-3-8-17(16(18)11-13)21-10-2-9-20-15-6-4-14(12-19)5-7-15/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile?
4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile has a molecular weight of 301.77 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile is sourced from PubChem (CID 63512823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).