5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile

C24H23NO3 — CID 177415388

IUPAC5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile
SMILESN#CC12CCCC(=O)C1(c1ccccc1)CCC(CC(=O)c1ccccc1)O2
InChIInChI=1S/C24H23NO3/c25-17-23-14-7-12-22(27)24(23,19-10-5-2-6-11-19)15-13-20(28-23)16-21(26)18-8-3-1-4-9-18/h1-6,8-11,20H,7,12-16H2
InChIKeyGSJIWDLJFKHFTL-UHFFFAOYSA-N
MW373.45 g/mol
LogP4.39
Rot. Bonds4

About 5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile

5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile (PubChem CID 177415388) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is 5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile.

Molecular Properties

Compound Name5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile
PubChem CID177415388
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Name5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile
SMILESN#CC12CCCC(=O)C1(c1ccccc1)CCC(CC(=O)c1ccccc1)O2
InChIInChI=1S/C24H23NO3/c25-17-23-14-7-12-22(27)24(23,19-10-5-2-6-11-19)15-13-20(28-23)16-21(26)18-8-3-1-4-9-18/h1-6,8-11,20H,7,12-16H2
InChIKeyGSJIWDLJFKHFTL-UHFFFAOYSA-N
XLogP4.39
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile?
The IUPAC name of 5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile (CID 177415388) is 5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile.
What is the SMILES notation for 5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile?
The canonical SMILES for 5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile is N#CC12CCCC(=O)C1(c1ccccc1)CCC(CC(=O)c1ccccc1)O2.
What is the InChIKey of 5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile?
The InChIKey is GSJIWDLJFKHFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c25-17-23-14-7-12-22(27)24(23,19-10-5-2-6-11-19)15-13-20(28-23)16-21(26)18-8-3-1-4-9-18/h1-6,8-11,20H,7,12-16H2.
What are the key properties of 5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile?
5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile has a molecular weight of 373.45 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-phenacyl-4a-phenyl-2,3,4,6,7,8-hexahydrochromene-8a-carbonitrile is sourced from PubChem (CID 177415388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).