3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile

C13H16ClNO4 — CID 106990723

IUPAC3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
SMILESCOCCOCC(O)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H16ClNO4/c1-17-4-5-18-8-11(16)9-19-13-3-2-10(7-15)6-12(13)14/h2-3,6,11,16H,4-5,8-9H2,1H3
InChIKeyLDOJDOAFRHACFZ-UHFFFAOYSA-N
MW285.73 g/mol
LogP1.61
Rot. Bonds8

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

3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile (PubChem CID 106990723) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
PubChem CID106990723
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
SMILESCOCCOCC(O)COc1ccc(C#N)cc1Cl
InChIInChI=1S/C13H16ClNO4/c1-17-4-5-18-8-11(16)9-19-13-3-2-10(7-15)6-12(13)14/h2-3,6,11,16H,4-5,8-9H2,1H3
InChIKeyLDOJDOAFRHACFZ-UHFFFAOYSA-N
XLogP1.61
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
CID 106990717
1-[2-chloro-4-(hydroxymethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991077
3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile
CID 97243421
3-(2-chloro-4-cyanophenoxy)-2-methylpropanoic acid
CID 43538064
(2R)-1-(2-chloro-4-methylphenoxy)-3-methoxypropan-2-ol
CID 167829442
5-chloro-2-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzoic acid
CID 106988297
3-chloro-4-[2-hydroxy-2-(3-methoxyphenyl)ethoxy]benzonitrile
CID 81135278
1-[2-bromo-4-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988607
1-[3-chloro-2-(methylaminomethyl)phenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988840
3-bromo-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzonitrile
CID 104561498
3-chloro-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 60667254
3-chloro-4-(6-hydroxyhexoxy)benzonitrile
CID 107703782

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile (CID 106990723) is 3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile is COCCOCC(O)COc1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile?
The InChIKey is LDOJDOAFRHACFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-17-4-5-18-8-11(16)9-19-13-3-2-10(7-15)6-12(13)14/h2-3,6,11,16H,4-5,8-9H2,1H3.
What are the key properties of 3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile?
3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile has a molecular weight of 285.73 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile is sourced from PubChem (CID 106990723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).