(1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one

C20H21NO — CID 1206757

IUPAC(1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one
SMILESCC(=O)/C(=C1/NC(C)(C)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C20H21NO/c1-14(22)18(15-9-5-4-6-10-15)19-17-12-8-7-11-16(17)13-20(2,3)21-19/h4-12,21H,13H2,1-3H3/b19-18-
InChIKeyLHPRAQSNLIARHG-HNENSFHCSA-N
MW291.39 g/mol
LogP4.07
Rot. Bonds2

About (1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one

(1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one (PubChem CID 1206757) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is (1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one.

Molecular Properties

Compound Name(1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one
PubChem CID1206757
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name(1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one
SMILESCC(=O)/C(=C1/NC(C)(C)Cc2ccccc21)c1ccccc1
InChIInChI=1S/C20H21NO/c1-14(22)18(15-9-5-4-6-10-15)19-17-12-8-7-11-16(17)13-20(2,3)21-19/h4-12,21H,13H2,1-3H3/b19-18-
InChIKeyLHPRAQSNLIARHG-HNENSFHCSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one?
The IUPAC name of (1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one (CID 1206757) is (1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one.
What is the SMILES notation for (1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one?
The canonical SMILES for (1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one is CC(=O)/C(=C1/NC(C)(C)Cc2ccccc21)c1ccccc1.
What is the InChIKey of (1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one?
The InChIKey is LHPRAQSNLIARHG-HNENSFHCSA-N. The full InChI is InChI=1S/C20H21NO/c1-14(22)18(15-9-5-4-6-10-15)19-17-12-8-7-11-16(17)13-20(2,3)21-19/h4-12,21H,13H2,1-3H3/b19-18-.
What are the key properties of (1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one?
(1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one has a molecular weight of 291.39 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylpropan-2-one is sourced from PubChem (CID 1206757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).