tert-butyl (E)-3-quinolin-4-ylprop-2-enoate

C16H17NO2 — CID 10858061

IUPACtert-butyl (E)-3-quinolin-4-ylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccnc2ccccc12
InChIInChI=1S/C16H17NO2/c1-16(2,3)19-15(18)9-8-12-10-11-17-14-7-5-4-6-13(12)14/h4-11H,1-3H3/b9-8+
InChIKeyXVQBHTMOAIPUHY-CMDGGOBGSA-N
MW255.32 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl (E)-3-quinolin-4-ylprop-2-enoate

tert-butyl (E)-3-quinolin-4-ylprop-2-enoate (PubChem CID 10858061) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl (E)-3-quinolin-4-ylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-quinolin-4-ylprop-2-enoate
PubChem CID10858061
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Nametert-butyl (E)-3-quinolin-4-ylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccnc2ccccc12
InChIInChI=1S/C16H17NO2/c1-16(2,3)19-15(18)9-8-12-10-11-17-14-7-5-4-6-13(12)14/h4-11H,1-3H3/b9-8+
InChIKeyXVQBHTMOAIPUHY-CMDGGOBGSA-N
XLogP3.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.59
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-quinolin-4-ylprop-2-enoate?
The IUPAC name of tert-butyl (E)-3-quinolin-4-ylprop-2-enoate (CID 10858061) is tert-butyl (E)-3-quinolin-4-ylprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-quinolin-4-ylprop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-quinolin-4-ylprop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccnc2ccccc12.
What is the InChIKey of tert-butyl (E)-3-quinolin-4-ylprop-2-enoate?
The InChIKey is XVQBHTMOAIPUHY-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H17NO2/c1-16(2,3)19-15(18)9-8-12-10-11-17-14-7-5-4-6-13(12)14/h4-11H,1-3H3/b9-8+.
What are the key properties of tert-butyl (E)-3-quinolin-4-ylprop-2-enoate?
tert-butyl (E)-3-quinolin-4-ylprop-2-enoate has a molecular weight of 255.32 g/mol, XLogP of 3.59, 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-quinolin-4-ylprop-2-enoate is sourced from PubChem (CID 10858061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).