3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile

C23H22N2O4 — CID 67079539

IUPAC3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile
SMILESN#Cc1c(COC2CCCCO2)noc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H22N2O4/c24-14-20-21(16-28-22-8-4-5-13-26-22)25-29-23(20)18-9-11-19(12-10-18)27-15-17-6-2-1-3-7-17/h1-3,6-7,9-12,22H,4-5,8,13,15-16H2
InChIKeyLKRZCQFKJZPQFQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.84
Rot. Bonds7

About 3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile

3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile (PubChem CID 67079539) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile
PubChem CID67079539
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile
SMILESN#Cc1c(COC2CCCCO2)noc1-c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C23H22N2O4/c24-14-20-21(16-28-22-8-4-5-13-26-22)25-29-23(20)18-9-11-19(12-10-18)27-15-17-6-2-1-3-7-17/h1-3,6-7,9-12,22H,4-5,8,13,15-16H2
InChIKeyLKRZCQFKJZPQFQ-UHFFFAOYSA-N
XLogP4.84
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile (CID 67079539) is 3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile is N#Cc1c(COC2CCCCO2)noc1-c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile?
The InChIKey is LKRZCQFKJZPQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c24-14-20-21(16-28-22-8-4-5-13-26-22)25-29-23(20)18-9-11-19(12-10-18)27-15-17-6-2-1-3-7-17/h1-3,6-7,9-12,22H,4-5,8,13,15-16H2.
What are the key properties of 3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile?
3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile has a molecular weight of 390.44 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 67079539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).