methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate

C16H19NO3 — CID 73049977

IUPACmethyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate
SMILESCCC(C)C1NC(=O)c2ccccc2C1=CC(=O)OC
InChIInChI=1S/C16H19NO3/c1-4-10(2)15-13(9-14(18)20-3)11-7-5-6-8-12(11)16(19)17-15/h5-10,15H,4H2,1-3H3,(H,17,19)
InChIKeyWTOZPXCEAVDNDP-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.40
Rot. Bonds3

About methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate

methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate (PubChem CID 73049977) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate
PubChem CID73049977
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate
SMILESCCC(C)C1NC(=O)c2ccccc2C1=CC(=O)OC
InChIInChI=1S/C16H19NO3/c1-4-10(2)15-13(9-14(18)20-3)11-7-5-6-8-12(11)16(19)17-15/h5-10,15H,4H2,1-3H3,(H,17,19)
InChIKeyWTOZPXCEAVDNDP-UHFFFAOYSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate?
The IUPAC name of methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate (CID 73049977) is methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate.
What is the SMILES notation for methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate?
The canonical SMILES for methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate is CCC(C)C1NC(=O)c2ccccc2C1=CC(=O)OC.
What is the InChIKey of methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate?
The InChIKey is WTOZPXCEAVDNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-10(2)15-13(9-14(18)20-3)11-7-5-6-8-12(11)16(19)17-15/h5-10,15H,4H2,1-3H3,(H,17,19).
What are the key properties of methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate?
methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate has a molecular weight of 273.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-butan-2-yl-1-oxo-2,3-dihydroisoquinolin-4-ylidene)acetate is sourced from PubChem (CID 73049977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).