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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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).