4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile

C15H21NO4 — CID 103177614

IUPAC4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
SMILESCOCCCOCCOCc1cc(C#N)ccc1OC
InChIInChI=1S/C15H21NO4/c1-17-6-3-7-19-8-9-20-12-14-10-13(11-16)4-5-15(14)18-2/h4-5,10H,3,6-9,12H2,1-2H3
InChIKeyRTNYZVRENIQHFU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.14
Rot. Bonds10

About 4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile

4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile (PubChem CID 103177614) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
PubChem CID103177614
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
SMILESCOCCCOCCOCc1cc(C#N)ccc1OC
InChIInChI=1S/C15H21NO4/c1-17-6-3-7-19-8-9-20-12-14-10-13(11-16)4-5-15(14)18-2/h4-5,10H,3,6-9,12H2,1-2H3
InChIKeyRTNYZVRENIQHFU-UHFFFAOYSA-N
XLogP2.14
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402454
3-chloro-4-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402453
4-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile
CID 103177611
1-[4-methoxy-3-(3-methoxypropoxymethyl)phenyl]-N-methylmethanamine
CID 62018577
2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]benzonitrile
CID 103402474
1-[4-methoxy-3-(3-methoxypropoxymethyl)phenyl]ethanamine
CID 54936626
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179412
2-[2-[2-[2-[(2,5-dimethoxyphenyl)methoxy]ethoxy]ethoxy]ethoxymethyl]-1,4-dimethoxybenzene
CID 15109386
3-(2-bromoethyl)-4-methoxybenzonitrile
CID 174578296
[2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methanamine
CID 103401488
4-fluoro-3-(octoxymethyl)benzonitrile
CID 43128149

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile (CID 103177614) is 4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile is COCCCOCCOCc1cc(C#N)ccc1OC.
What is the InChIKey of 4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile?
The InChIKey is RTNYZVRENIQHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-17-6-3-7-19-8-9-20-12-14-10-13(11-16)4-5-15(14)18-2/h4-5,10H,3,6-9,12H2,1-2H3.
What are the key properties of 4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile?
4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-(3-methoxypropoxy)ethoxymethyl]benzonitrile is sourced from PubChem (CID 103177614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).