2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile

C22H19NO2 — CID 156636132

IUPAC2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile
SMILES[2H]c1cc(CC#N)c([2H])c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C22H19NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13,16-17H2/i12D,15D
InChIKeyJVNGVPICFBYTGS-HBQVVMJPSA-N
MW331.41 g/mol
LogP4.91
Rot. Bonds7

About 2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile

2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile (PubChem CID 156636132) has the molecular formula C22H19NO2 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile
PubChem CID156636132
Molecular FormulaC22H19NO2
Molecular Weight331.41 g/mol
Exact Mass331.15
IUPAC Name2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile
SMILES[2H]c1cc(CC#N)c([2H])c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C22H19NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13,16-17H2/i12D,15D
InChIKeyJVNGVPICFBYTGS-HBQVVMJPSA-N
XLogP4.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-tert-butyl-4-phenylmethoxyphenyl)acetonitrile
CID 129322944
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
2-[5-bromo-3-(cyanomethyl)-2-phenylmethoxyphenyl]acetonitrile
CID 123197121
2-(3-bromo-4-deuteriophenyl)acetonitrile
CID 176549514
2-phenylmethoxybenzonitrile;propane
CID 142369146
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
2-(1,2-dimethyl-8-phenylmethoxyimidazo[1,2-a]pyridin-4-ium-3-yl)acetonitrile iodide
CID 18945028
2-(7-bromo-4-phenylmethoxy-1H-indol-3-yl)acetonitrile
CID 10947826
ethanol;2-phenylacetonitrile
CID 70378956
2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile
CID 175670062

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile (CID 156636132) is 2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile is [2H]c1cc(CC#N)c([2H])c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile?
The InChIKey is JVNGVPICFBYTGS-HBQVVMJPSA-N. The full InChI is InChI=1S/C22H19NO2/c23-14-13-18-11-12-21(24-16-19-7-3-1-4-8-19)22(15-18)25-17-20-9-5-2-6-10-20/h1-12,15H,13,16-17H2/i12D,15D.
What are the key properties of 2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile?
2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile has a molecular weight of 331.41 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dideuterio-3,4-bis(phenylmethoxy)phenyl]acetonitrile is sourced from PubChem (CID 156636132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).