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

C13H17NO4 — CID 106990717

IUPAC4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
SMILESCOCCOCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO4/c1-16-6-7-17-9-12(15)10-18-13-4-2-11(8-14)3-5-13/h2-5,12,15H,6-7,9-10H2,1H3
InChIKeyRLMWVDNDIFASQO-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.96
Rot. Bonds8

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

4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile (PubChem CID 106990717) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
PubChem CID106990717
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
SMILESCOCCOCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C13H17NO4/c1-16-6-7-17-9-12(15)10-18-13-4-2-11(8-14)3-5-13/h2-5,12,15H,6-7,9-10H2,1H3
InChIKeyRLMWVDNDIFASQO-UHFFFAOYSA-N
XLogP0.96
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.96
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

3-chloro-4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile
CID 106990723
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
1-(2-methoxyethoxy)-3-[[6-(methylaminomethyl)-3-pyridinyl]oxy]propan-2-ol
CID 106988796
3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile
CID 107263213
(3R)-4-(4-cyanophenoxy)-3-hydroxybutanoic acid
CID 69173053
1-(4-aminophenoxy)-3-(3-methoxypropoxy)propan-2-ol
CID 62269701
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
1-(3-aminophenoxy)-3-(2-methoxyethoxy)propan-2-ol
CID 62269537
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
7-[3-(4-cyanophenoxy)-2-hydroxypropyl]-N-[2-(2-methoxyethoxy)ethyl]-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
CID 54316128

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile (CID 106990717) is 4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile is COCCOCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile?
The InChIKey is RLMWVDNDIFASQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-16-6-7-17-9-12(15)10-18-13-4-2-11(8-14)3-5-13/h2-5,12,15H,6-7,9-10H2,1H3.
What are the key properties of 4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile?
4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile has a molecular weight of 251.28 g/mol, XLogP of 0.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(2-methoxyethoxy)propoxy]benzonitrile is sourced from PubChem (CID 106990717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).