4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile

C25H23NO2 — CID 5221453

IUPAC4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1ccc(OCc2cccc3ccccc23)cc1
InChIInChI=1S/C25H23NO2/c1-25(2,3)24(27)21(16-26)15-18-11-13-22(14-12-18)28-17-20-9-6-8-19-7-4-5-10-23(19)20/h4-15H,17H2,1-3H3
InChIKeyYQQGWCJCEPMZGQ-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.94
Rot. Bonds5

About 4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile

4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile (PubChem CID 5221453) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is 4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile.

Molecular Properties

Compound Name4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile
PubChem CID5221453
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)C(C#N)=Cc1ccc(OCc2cccc3ccccc23)cc1
InChIInChI=1S/C25H23NO2/c1-25(2,3)24(27)21(16-26)15-18-11-13-22(14-12-18)28-17-20-9-6-8-19-7-4-5-10-23(19)20/h4-15H,17H2,1-3H3
InChIKeyYQQGWCJCEPMZGQ-UHFFFAOYSA-N
XLogP5.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

(2E)-2-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 90643272
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(2E)-2-[[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6150631
2-cyano-3-[4-(naphthalen-1-ylmethoxy)phenyl]-N-(2-nitrophenyl)prop-2-enamide
CID 4570144
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
2-[[4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]phenoxy]methyl]benzonitrile
CID 21381952
4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enamide
CID 2372249
(Z)-2-cyano-N-(4-methoxyphenyl)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2360160
2-cyano-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 22682602
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-propan-2-ylprop-2-enamide
CID 124651830

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile?
The IUPAC name of 4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile (CID 5221453) is 4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile.
What is the SMILES notation for 4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile?
The canonical SMILES for 4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile is CC(C)(C)C(=O)C(C#N)=Cc1ccc(OCc2cccc3ccccc23)cc1.
What is the InChIKey of 4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile?
The InChIKey is YQQGWCJCEPMZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c1-25(2,3)24(27)21(16-26)15-18-11-13-22(14-12-18)28-17-20-9-6-8-19-7-4-5-10-23(19)20/h4-15H,17H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile?
4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile has a molecular weight of 369.46 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-oxopentanenitrile is sourced from PubChem (CID 5221453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).