2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile

C33H49NO3 — CID 175602339

IUPAC2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile
SMILESCCCCCCCCCCCCCCCCCC(C#N)Oc1ccc(-c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C33H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(27-34)37-29-22-20-28(21-23-29)32-26-30(35-2)24-25-33(32)36-3/h20-26,31H,4-19H2,1-3H3
InChIKeyOIOMGNIVJUYSJI-UHFFFAOYSA-N
MW507.76 g/mol
LogP9.90
Rot. Bonds21

About 2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile

2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile (PubChem CID 175602339) has the molecular formula C33H49NO3 and a molecular weight of 507.76 g/mol. Its IUPAC name is 2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile.

Molecular Properties

Compound Name2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile
PubChem CID175602339
Molecular FormulaC33H49NO3
Molecular Weight507.76 g/mol
Exact Mass507.37
IUPAC Name2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile
SMILESCCCCCCCCCCCCCCCCCC(C#N)Oc1ccc(-c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C33H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(27-34)37-29-22-20-28(21-23-29)32-26-30(35-2)24-25-33(32)36-3/h20-26,31H,4-19H2,1-3H3
InChIKeyOIOMGNIVJUYSJI-UHFFFAOYSA-N
XLogP9.90
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.76
LogP ≤ 59.90
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

2-phenoxynonanenitrile
CID 68573362
2-[4-(2,5-dimethoxyphenyl)phenyl]-1,4-dimethoxybenzene
CID 172792841
2-[5,8-dimethoxy-3-(4-methoxyphenyl)quinolin-4-yl]oxypentanenitrile
CID 18771418
1,4-dimethoxy-2-(2-octadecylicosyl)benzene
CID 19875610
2,5-dimethoxy-N-octan-2-ylaniline
CID 43129776
1-(2,5-dimethoxyphenyl)-N-methyloctan-1-amine
CID 43481978
1-methoxy-2,4-bis(4-methoxyphenyl)benzene
CID 102598609
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
1-(2-fluoro-4-methoxyphenyl)heptan-1-amine
CID 81305340
2-(2,5-dimethoxyphenyl)sulfanylbutanenitrile
CID 117035600
2-bromo-1-(1-bromononyl)-4-methoxybenzene
CID 65426591
1-(2,4-dimethoxyphenyl)-N-methylheptan-1-amine
CID 114752343

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile?
The IUPAC name of 2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile (CID 175602339) is 2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile.
What is the SMILES notation for 2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile?
The canonical SMILES for 2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile is CCCCCCCCCCCCCCCCCC(C#N)Oc1ccc(-c2cc(OC)ccc2OC)cc1.
What is the InChIKey of 2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile?
The InChIKey is OIOMGNIVJUYSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(27-34)37-29-22-20-28(21-23-29)32-26-30(35-2)24-25-33(32)36-3/h20-26,31H,4-19H2,1-3H3.
What are the key properties of 2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile?
2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile has a molecular weight of 507.76 g/mol, XLogP of 9.90, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethoxyphenyl)phenoxy]nonadecanenitrile is sourced from PubChem (CID 175602339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).