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

C17H16ClNO2 — CID 43289616

IUPAC4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
SMILESCc1cc(OCCCOc2ccc(C#N)cc2)ccc1Cl
InChIInChI=1S/C17H16ClNO2/c1-13-11-16(7-8-17(13)18)21-10-2-9-20-15-5-3-14(12-19)4-6-15/h3-8,11H,2,9-10H2,1H3
InChIKeyOFHLHXZFLVDZME-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.37
Rot. Bonds6

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

4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile (PubChem CID 43289616) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
PubChem CID43289616
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
SMILESCc1cc(OCCCOc2ccc(C#N)cc2)ccc1Cl
InChIInChI=1S/C17H16ClNO2/c1-13-11-16(7-8-17(13)18)21-10-2-9-20-15-5-3-14(12-19)4-6-15/h3-8,11H,2,9-10H2,1H3
InChIKeyOFHLHXZFLVDZME-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-[(4-chloro-3-methylphenoxy)methyl]benzonitrile
CID 22688362
4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]benzonitrile
CID 22683271
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-ethoxybenzonitrile
CID 20990229
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
4-[3-(2-chloro-4-methylphenoxy)propoxy]benzonitrile
CID 63512823
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
4-[2-(2-chloro-5-methylphenoxy)ethoxy]benzonitrile
CID 43213511
(3-cyanophenyl) 4-(4-chloro-3-methylphenoxy)butanoate
CID 18285384
4-[4-[4-(4-chloro-3-methylphenoxy)butanoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715919
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile?
The IUPAC name of 4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile (CID 43289616) is 4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile is Cc1cc(OCCCOc2ccc(C#N)cc2)ccc1Cl.
What is the InChIKey of 4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile?
The InChIKey is OFHLHXZFLVDZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-13-11-16(7-8-17(13)18)21-10-2-9-20-15-5-3-14(12-19)4-6-15/h3-8,11H,2,9-10H2,1H3.
What are the key properties of 4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile?
4-[3-(4-chloro-3-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-(4-chloro-3-methylphenoxy)propoxy]benzonitrile is sourced from PubChem (CID 43289616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).