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

C16H19NO3 — CID 11065621

IUPACethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
SMILESCCOC(=O)C(=O)/C=C1\NC(C)(C)Cc2ccccc21
InChIInChI=1S/C16H19NO3/c1-4-20-15(19)14(18)9-13-12-8-6-5-7-11(12)10-16(2,3)17-13/h5-9,17H,4,10H2,1-3H3/b13-9-
InChIKeyFXQFMFUKANVWRG-LCYFTJDESA-N
MW273.33 g/mol
LogP2.08
Rot. Bonds3

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

ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate (PubChem CID 11065621) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
PubChem CID11065621
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
SMILESCCOC(=O)C(=O)/C=C1\NC(C)(C)Cc2ccccc21
InChIInChI=1S/C16H19NO3/c1-4-20-15(19)14(18)9-13-12-8-6-5-7-11(12)10-16(2,3)17-13/h5-9,17H,4,10H2,1-3H3/b13-9-
InChIKeyFXQFMFUKANVWRG-LCYFTJDESA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate
CID 5172752
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1,1,1-trifluoropropan-2-one
CID 23251449
1-cyclododecyl-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69212093
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(4-methylnaphthalen-1-yl)ethanone
CID 69212563
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide
CID 3074987
(3Z)-N-[(E)-benzylideneamino]-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanamide
CID 6877710
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2,5-dimethylfuran-3-yl)ethanone
CID 69213241
(3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxo-N-(1,3-thiazol-2-yl)propanamide
CID 5296655
[(Z)-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)methyl] carbamimidothioate
CID 5345742
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-morpholin-4-ylethanone
CID 823921
2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-1-(2-methoxy-4-methylthiophen-3-yl)ethanone
CID 69209588
1-(2,5-dimethoxyphenyl)-2-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214476

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate?
The IUPAC name of ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate (CID 11065621) is ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate.
What is the SMILES notation for ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate?
The canonical SMILES for ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate is CCOC(=O)C(=O)/C=C1\NC(C)(C)Cc2ccccc21.
What is the InChIKey of ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate?
The InChIKey is FXQFMFUKANVWRG-LCYFTJDESA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-20-15(19)14(18)9-13-12-8-6-5-7-11(12)10-16(2,3)17-13/h5-9,17H,4,10H2,1-3H3/b13-9-.
What are the key properties of ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate?
ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate has a molecular weight of 273.33 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)-2-oxopropanoate is sourced from PubChem (CID 11065621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).