3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile

C14H18ClNO3 — CID 103402453

IUPAC3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
SMILESCOCCOCCCOCc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H18ClNO3/c1-17-7-8-18-5-2-6-19-11-13-4-3-12(10-16)9-14(13)15/h3-4,9H,2,5-8,11H2,1H3
InChIKeyAXOLPSUSDNHTTO-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.78
Rot. Bonds9

About 3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile

3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile (PubChem CID 103402453) has the molecular formula C14H18ClNO3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
PubChem CID103402453
Molecular FormulaC14H18ClNO3
Molecular Weight283.76 g/mol
Exact Mass283.10
IUPAC Name3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
SMILESCOCCOCCCOCc1ccc(C#N)cc1Cl
InChIInChI=1S/C14H18ClNO3/c1-17-7-8-18-5-2-6-19-11-13-4-3-12(10-16)9-14(13)15/h3-4,9H,2,5-8,11H2,1H3
InChIKeyAXOLPSUSDNHTTO-UHFFFAOYSA-N
XLogP2.78
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402454
4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177614
3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 102665948
3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 103175941
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611
3-chloro-4-[(4-chlorophenyl)methoxymethyl]benzonitrile
CID 102665943
4-[2-(2-methoxyethoxy)ethoxymethyl]benzonitrile
CID 104561665
4-[2-(2-aminophenyl)ethoxymethyl]-3-chlorobenzonitrile
CID 102902381
4-[(2-bromophenyl)methoxymethyl]-3-chlorobenzonitrile
CID 102665969
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
The IUPAC name of 3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile (CID 103402453) is 3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile is COCCOCCCOCc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
The InChIKey is AXOLPSUSDNHTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-17-7-8-18-5-2-6-19-11-13-4-3-12(10-16)9-14(13)15/h3-4,9H,2,5-8,11H2,1H3.
What are the key properties of 3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile?
3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile has a molecular weight of 283.76 g/mol, XLogP of 2.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile is sourced from PubChem (CID 103402453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).