3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile

C25H25NO2 — CID 67385677

IUPAC3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C(=O)CC2(CCCC4CCCCC42)O3)c1
InChIInChI=1S/C25H25NO2/c26-16-17-5-3-7-19(13-17)20-10-11-24-21(14-20)23(27)15-25(28-24)12-4-8-18-6-1-2-9-22(18)25/h3,5,7,10-11,13-14,18,22H,1-2,4,6,8-9,12,15H2
InChIKeyDJAOMRLBRDYDCE-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.92
Rot. Bonds1

About 3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile

3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile (PubChem CID 67385677) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile.

Molecular Properties

Compound Name3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile
PubChem CID67385677
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C(=O)CC2(CCCC4CCCCC42)O3)c1
InChIInChI=1S/C25H25NO2/c26-16-17-5-3-7-19(13-17)20-10-11-24-21(14-20)23(27)15-25(28-24)12-4-8-18-6-1-2-9-22(18)25/h3,5,7,10-11,13-14,18,22H,1-2,4,6,8-9,12,15H2
InChIKeyDJAOMRLBRDYDCE-UHFFFAOYSA-N
XLogP5.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile?
The IUPAC name of 3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile (CID 67385677) is 3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile.
What is the SMILES notation for 3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile?
The canonical SMILES for 3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile is N#Cc1cccc(-c2ccc3c(c2)C(=O)CC2(CCCC4CCCCC42)O3)c1.
What is the InChIKey of 3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile?
The InChIKey is DJAOMRLBRDYDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c26-16-17-5-3-7-19(13-17)20-10-11-24-21(14-20)23(27)15-25(28-24)12-4-8-18-6-1-2-9-22(18)25/h3,5,7,10-11,13-14,18,22H,1-2,4,6,8-9,12,15H2.
What are the key properties of 3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile?
3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile has a molecular weight of 371.48 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile is sourced from PubChem (CID 67385677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).