4,6-diphenacyl-2-phenyloxane-2-carbonitrile

C28H25NO3 — CID 132595302

IUPAC4,6-diphenacyl-2-phenyloxane-2-carbonitrile
SMILESN#CC1(c2ccccc2)CC(CC(=O)c2ccccc2)CC(CC(=O)c2ccccc2)O1
InChIInChI=1S/C28H25NO3/c29-20-28(24-14-8-3-9-15-24)19-21(17-26(30)22-10-4-1-5-11-22)16-25(32-28)18-27(31)23-12-6-2-7-13-23/h1-15,21,25H,16-19H2
InChIKeyACXWLBPHSJOYPJ-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.75
Rot. Bonds7

About 4,6-diphenacyl-2-phenyloxane-2-carbonitrile

4,6-diphenacyl-2-phenyloxane-2-carbonitrile (PubChem CID 132595302) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4,6-diphenacyl-2-phenyloxane-2-carbonitrile.

Molecular Properties

Compound Name4,6-diphenacyl-2-phenyloxane-2-carbonitrile
PubChem CID132595302
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name4,6-diphenacyl-2-phenyloxane-2-carbonitrile
SMILESN#CC1(c2ccccc2)CC(CC(=O)c2ccccc2)CC(CC(=O)c2ccccc2)O1
InChIInChI=1S/C28H25NO3/c29-20-28(24-14-8-3-9-15-24)19-21(17-26(30)22-10-4-1-5-11-22)16-25(32-28)18-27(31)23-12-6-2-7-13-23/h1-15,21,25H,16-19H2
InChIKeyACXWLBPHSJOYPJ-UHFFFAOYSA-N
XLogP5.75
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-diphenacyl-2-phenyloxane-2-carbonitrile?
The IUPAC name of 4,6-diphenacyl-2-phenyloxane-2-carbonitrile (CID 132595302) is 4,6-diphenacyl-2-phenyloxane-2-carbonitrile.
What is the SMILES notation for 4,6-diphenacyl-2-phenyloxane-2-carbonitrile?
The canonical SMILES for 4,6-diphenacyl-2-phenyloxane-2-carbonitrile is N#CC1(c2ccccc2)CC(CC(=O)c2ccccc2)CC(CC(=O)c2ccccc2)O1.
What is the InChIKey of 4,6-diphenacyl-2-phenyloxane-2-carbonitrile?
The InChIKey is ACXWLBPHSJOYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c29-20-28(24-14-8-3-9-15-24)19-21(17-26(30)22-10-4-1-5-11-22)16-25(32-28)18-27(31)23-12-6-2-7-13-23/h1-15,21,25H,16-19H2.
What are the key properties of 4,6-diphenacyl-2-phenyloxane-2-carbonitrile?
4,6-diphenacyl-2-phenyloxane-2-carbonitrile has a molecular weight of 423.51 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenacyl-2-phenyloxane-2-carbonitrile is sourced from PubChem (CID 132595302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).