tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C19H25NO4 — CID 123685254

IUPACtert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)C=CC1Cc2ccccc2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25NO4/c1-5-23-17(21)11-10-14-12-15-8-6-7-9-16(15)20(13-14)18(22)24-19(2,3)4/h6-11,14H,5,12-13H2,1-4H3
InChIKeyIVDAFEFSJIAEKU-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate

tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 123685254) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID123685254
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Nametert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)C=CC1Cc2ccccc2N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H25NO4/c1-5-23-17(21)11-10-14-12-15-8-6-7-9-16(15)20(13-14)18(22)24-19(2,3)4/h6-11,14H,5,12-13H2,1-4H3
InChIKeyIVDAFEFSJIAEKU-UHFFFAOYSA-N
XLogP3.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 123685254) is tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)C=CC1Cc2ccccc2N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is IVDAFEFSJIAEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-5-23-17(21)11-10-14-12-15-8-6-7-9-16(15)20(13-14)18(22)24-19(2,3)4/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 331.41 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-ethoxy-3-oxoprop-1-enyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 123685254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).