5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile

C28H29NO — CID 67281857

IUPAC5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile
SMILESCCCCC(CC)CC(=O)C(C#N)=C(c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C28H29NO/c1-3-5-11-21(4-2)18-27(30)26(20-29)28(23-13-7-6-8-14-23)25-17-16-22-12-9-10-15-24(22)19-25/h6-10,12-17,19,21H,3-5,11,18H2,1-2H3
InChIKeyCGFRFFOVLUCOGO-UHFFFAOYSA-N
MW395.55 g/mol
LogP7.34
Rot. Bonds9

About 5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile

5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile (PubChem CID 67281857) has the molecular formula C28H29NO and a molecular weight of 395.55 g/mol. Its IUPAC name is 5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile.

Molecular Properties

Compound Name5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile
PubChem CID67281857
Molecular FormulaC28H29NO
Molecular Weight395.55 g/mol
Exact Mass395.22
IUPAC Name5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile
SMILESCCCCC(CC)CC(=O)C(C#N)=C(c1ccccc1)c1ccc2ccccc2c1
InChIInChI=1S/C28H29NO/c1-3-5-11-21(4-2)18-27(30)26(20-29)28(23-13-7-6-8-14-23)25-17-16-22-12-9-10-15-24(22)19-25/h6-10,12-17,19,21H,3-5,11,18H2,1-2H3
InChIKeyCGFRFFOVLUCOGO-UHFFFAOYSA-N
XLogP7.34
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile?
The IUPAC name of 5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile (CID 67281857) is 5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile.
What is the SMILES notation for 5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile?
The canonical SMILES for 5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile is CCCCC(CC)CC(=O)C(C#N)=C(c1ccccc1)c1ccc2ccccc2c1.
What is the InChIKey of 5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile?
The InChIKey is CGFRFFOVLUCOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO/c1-3-5-11-21(4-2)18-27(30)26(20-29)28(23-13-7-6-8-14-23)25-17-16-22-12-9-10-15-24(22)19-25/h6-10,12-17,19,21H,3-5,11,18H2,1-2H3.
What are the key properties of 5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile?
5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile has a molecular weight of 395.55 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[naphthalen-2-yl(phenyl)methylidene]-3-oxononanenitrile is sourced from PubChem (CID 67281857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).