ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate

C16H19NO3 — CID 6139886

IUPACethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate
SMILESCCOC(=O)/C(=C\N1CCc2ccccc2C1)C(C)=O
InChIInChI=1S/C16H19NO3/c1-3-20-16(19)15(12(2)18)11-17-9-8-13-6-4-5-7-14(13)10-17/h4-7,11H,3,8-10H2,1-2H3/b15-11-
InChIKeyJMLUBENUQNUTPJ-PTNGSMBKSA-N
MW273.33 g/mol
LogP2.08
Rot. Bonds4

About ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate

ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate (PubChem CID 6139886) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate
PubChem CID6139886
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Nameethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate
SMILESCCOC(=O)/C(=C\N1CCc2ccccc2C1)C(C)=O
InChIInChI=1S/C16H19NO3/c1-3-20-16(19)15(12(2)18)11-17-9-8-13-6-4-5-7-14(13)10-17/h4-7,11H,3,8-10H2,1-2H3/b15-11-
InChIKeyJMLUBENUQNUTPJ-PTNGSMBKSA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate?
The IUPAC name of ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate (CID 6139886) is ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate.
What is the SMILES notation for ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate?
The canonical SMILES for ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate is CCOC(=O)/C(=C\N1CCc2ccccc2C1)C(C)=O.
What is the InChIKey of ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate?
The InChIKey is JMLUBENUQNUTPJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-20-16(19)15(12(2)18)11-17-9-8-13-6-4-5-7-14(13)10-17/h4-7,11H,3,8-10H2,1-2H3/b15-11-.
What are the key properties of ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate?
ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate has a molecular weight of 273.33 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(3,4-dihydro-1H-isoquinolin-2-ylmethylidene)-3-oxobutanoate is sourced from PubChem (CID 6139886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).