2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone

C19H21NO2 — CID 69213241

IUPAC2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone
SMILESCc1cc(C(=O)C=C2NC(C)(C)Cc3ccccc32)c(C)o1
InChIInChI=1S/C19H21NO2/c1-12-9-16(13(2)22-12)18(21)10-17-15-8-6-5-7-14(15)11-19(3,4)20-17/h5-10,20H,11H2,1-4H3
InChIKeyCHRZRMRQLINCLO-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.04
Rot. Bonds2

About 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone

2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone (PubChem CID 69213241) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone
PubChem CID69213241
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone
SMILESCc1cc(C(=O)C=C2NC(C)(C)Cc3ccccc32)c(C)o1
InChIInChI=1S/C19H21NO2/c1-12-9-16(13(2)22-12)18(21)10-17-15-8-6-5-7-14(15)11-19(3,4)20-17/h5-10,20H,11H2,1-4H3
InChIKeyCHRZRMRQLINCLO-UHFFFAOYSA-N
XLogP4.04
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone?
The IUPAC name of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone (CID 69213241) is 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone?
The canonical SMILES for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone is Cc1cc(C(=O)C=C2NC(C)(C)Cc3ccccc32)c(C)o1.
What is the InChIKey of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone?
The InChIKey is CHRZRMRQLINCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-12-9-16(13(2)22-12)18(21)10-17-15-8-6-5-7-14(15)11-19(3,4)20-17/h5-10,20H,11H2,1-4H3.
What are the key properties of 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone?
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone has a molecular weight of 295.38 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone is sourced from PubChem (CID 69213241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).