tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate

C17H19NO2 — CID 11086802

IUPACtert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
SMILESCc1cc(/C=C/C(=O)OC(C)(C)C)c2ccccc2n1
InChIInChI=1S/C17H19NO2/c1-12-11-13(9-10-16(19)20-17(2,3)4)14-7-5-6-8-15(14)18-12/h5-11H,1-4H3/b10-9+
InChIKeyIUBTZRCONAXILF-MDZDMXLPSA-N
MW269.34 g/mol
LogP3.90
Rot. Bonds2

About tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate

tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate (PubChem CID 11086802) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
PubChem CID11086802
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Nametert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate
SMILESCc1cc(/C=C/C(=O)OC(C)(C)C)c2ccccc2n1
InChIInChI=1S/C17H19NO2/c1-12-11-13(9-10-16(19)20-17(2,3)4)14-7-5-6-8-15(14)18-12/h5-11H,1-4H3/b10-9+
InChIKeyIUBTZRCONAXILF-MDZDMXLPSA-N
XLogP3.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
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 tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate (CID 11086802) is tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate is Cc1cc(/C=C/C(=O)OC(C)(C)C)c2ccccc2n1.
What is the InChIKey of tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate?
The InChIKey is IUBTZRCONAXILF-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H19NO2/c1-12-11-13(9-10-16(19)20-17(2,3)4)14-7-5-6-8-15(14)18-12/h5-11H,1-4H3/b10-9+.
What are the key properties of tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate?
tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate has a molecular weight of 269.34 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2-methylquinolin-4-yl)prop-2-enoate is sourced from PubChem (CID 11086802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).