(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

C19H19NO — CID 5339368

IUPAC(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)c2ccccc2)N1
InChIInChI=1S/C19H19NO/c1-19(2)13-15-10-6-7-11-16(15)17(20-19)12-18(21)14-8-4-3-5-9-14/h3-12,20H,13H2,1-2H3/b17-12-
InChIKeyLBLRJWQHBBIIPU-ATVHPVEESA-N
MW277.37 g/mol
LogP3.83
Rot. Bonds2

About (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone

(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (PubChem CID 5339368) has the molecular formula C19H19NO and a molecular weight of 277.37 g/mol. Its IUPAC name is (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
PubChem CID5339368
Molecular FormulaC19H19NO
Molecular Weight277.37 g/mol
Exact Mass277.15
IUPAC Name(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone
SMILESCC1(C)Cc2ccccc2/C(=C/C(=O)c2ccccc2)N1
InChIInChI=1S/C19H19NO/c1-19(2)13-15-10-6-7-11-16(15)17(20-19)12-18(21)14-8-4-3-5-9-14/h3-12,20H,13H2,1-2H3/b17-12-
InChIKeyLBLRJWQHBBIIPU-ATVHPVEESA-N
XLogP3.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone with MolForge

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Related Compounds

Ppm-18
CID 4882
4-(Benzylamino)naphthalene-1,2-dione
CID 3095209
1,2,3,4,5,6-Hexahydrophenanthridin-6-one
CID 360876
3,3-Diethyl-3,4-dihydro-1(2H)-isoquinolinone
CID 757903
3-Ethyl-3-methyl-2,4-dihydroisoquinolin-1-one
CID 4341987
6-Methyl-3-phenyl-1(2h)-isoquinolinone
CID 10014302
4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylbutan-1-one
CID 43229249
N-(4-oxo-2,4-diphenylbutan-2-yl)acetamide
CID 2827015
ST4095320
CID 658147
1(2H)-Isoquinolinone, 3-phenyl-
CID 2752870
3-Isopropyl-4-(phenylamino)naphthalene-1,2-dione
CID 44409841
1-m-Tolyl-2-(2,3,3-trimethyl-3,4-dihydro-2H-isoquinolin-1-ylidene)-ethanone
CID 5765846

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The IUPAC name of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone (CID 5339368) is (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone.
What is the SMILES notation for (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The canonical SMILES for (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is CC1(C)Cc2ccccc2/C(=C/C(=O)c2ccccc2)N1.
What is the InChIKey of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
The InChIKey is LBLRJWQHBBIIPU-ATVHPVEESA-N. The full InChI is InChI=1S/C19H19NO/c1-19(2)13-15-10-6-7-11-16(15)17(20-19)12-18(21)14-8-4-3-5-9-14/h3-12,20H,13H2,1-2H3/b17-12-.
What are the key properties of (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone?
(2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone has a molecular weight of 277.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-phenylethanone is sourced from PubChem (CID 5339368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).