6-phenacyl-2-phenyloxane-2-carbonitrile

C20H19NO2 — CID 122400032

IUPAC6-phenacyl-2-phenyloxane-2-carbonitrile
SMILESN#CC1(c2ccccc2)CCCC(CC(=O)c2ccccc2)O1
InChIInChI=1S/C20H19NO2/c21-15-20(17-10-5-2-6-11-17)13-7-12-18(23-20)14-19(22)16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-14H2
InChIKeySXQBDDDMIBPCJY-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.25
Rot. Bonds4

About 6-phenacyl-2-phenyloxane-2-carbonitrile

6-phenacyl-2-phenyloxane-2-carbonitrile (PubChem CID 122400032) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 6-phenacyl-2-phenyloxane-2-carbonitrile.

Molecular Properties

Compound Name6-phenacyl-2-phenyloxane-2-carbonitrile
PubChem CID122400032
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name6-phenacyl-2-phenyloxane-2-carbonitrile
SMILESN#CC1(c2ccccc2)CCCC(CC(=O)c2ccccc2)O1
InChIInChI=1S/C20H19NO2/c21-15-20(17-10-5-2-6-11-17)13-7-12-18(23-20)14-19(22)16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-14H2
InChIKeySXQBDDDMIBPCJY-UHFFFAOYSA-N
XLogP4.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-phenacyl-2-phenyloxane-2-carbonitrile?
The IUPAC name of 6-phenacyl-2-phenyloxane-2-carbonitrile (CID 122400032) is 6-phenacyl-2-phenyloxane-2-carbonitrile.
What is the SMILES notation for 6-phenacyl-2-phenyloxane-2-carbonitrile?
The canonical SMILES for 6-phenacyl-2-phenyloxane-2-carbonitrile is N#CC1(c2ccccc2)CCCC(CC(=O)c2ccccc2)O1.
What is the InChIKey of 6-phenacyl-2-phenyloxane-2-carbonitrile?
The InChIKey is SXQBDDDMIBPCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c21-15-20(17-10-5-2-6-11-17)13-7-12-18(23-20)14-19(22)16-8-3-1-4-9-16/h1-6,8-11,18H,7,12-14H2.
What are the key properties of 6-phenacyl-2-phenyloxane-2-carbonitrile?
6-phenacyl-2-phenyloxane-2-carbonitrile has a molecular weight of 305.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenacyl-2-phenyloxane-2-carbonitrile is sourced from PubChem (CID 122400032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).