1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

C20H21NO — CID 69215318

IUPAC1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCc1cccc2c1CC(C)(C)NC2=CC(=O)c1ccccc1
InChIInChI=1S/C20H21NO/c1-14-8-7-11-16-17(14)13-20(2,3)21-18(16)12-19(22)15-9-5-4-6-10-15/h4-12,21H,13H2,1-3H3
InChIKeyKKFSCRMYKUIWLU-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.14
Rot. Bonds2

About 1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone

1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (PubChem CID 69215318) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.

Molecular Properties

Compound Name1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
PubChem CID69215318
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
SMILESCc1cccc2c1CC(C)(C)NC2=CC(=O)c1ccccc1
InChIInChI=1S/C20H21NO/c1-14-8-7-11-16-17(14)13-20(2,3)21-18(16)12-19(22)15-9-5-4-6-10-15/h4-12,21H,13H2,1-3H3
InChIKeyKKFSCRMYKUIWLU-UHFFFAOYSA-N
XLogP4.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The IUPAC name of 1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone (CID 69215318) is 1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone.
What is the SMILES notation for 1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The canonical SMILES for 1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is Cc1cccc2c1CC(C)(C)NC2=CC(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
The InChIKey is KKFSCRMYKUIWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-14-8-7-11-16-17(14)13-20(2,3)21-18(16)12-19(22)15-9-5-4-6-10-15/h4-12,21H,13H2,1-3H3.
What are the key properties of 1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone?
1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone has a molecular weight of 291.39 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(3,3,5-trimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone is sourced from PubChem (CID 69215318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).