tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate

C23H23NO3 — CID 138983720

IUPACtert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=C\C=C\c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C23H23NO3/c1-23(2,3)27-22(26)24-16-18(13-9-12-17-10-5-4-6-11-17)21(25)19-14-7-8-15-20(19)24/h4-15H,16H2,1-3H3/b12-9+,18-13+
InChIKeyBCGZKIQSEBYQPX-HEMGCLFMSA-N
MW361.44 g/mol
LogP5.26
Rot. Bonds2

About tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate

tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate (PubChem CID 138983720) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate
PubChem CID138983720
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Nametert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C/C(=C\C=C\c2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C23H23NO3/c1-23(2,3)27-22(26)24-16-18(13-9-12-17-10-5-4-6-11-17)21(25)19-14-7-8-15-20(19)24/h4-15H,16H2,1-3H3/b12-9+,18-13+
InChIKeyBCGZKIQSEBYQPX-HEMGCLFMSA-N
XLogP5.26
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.26
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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Related Compounds

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1-[(3E)-3-benzylidene-2H-indol-1-yl]ethanone
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(2Z,5E)-2,5-bis[(Z)-3-phenylprop-2-enylidene]cyclopentan-1-one
CID 42545090
(2E,7E)-2,7-bis[(Z)-3-phenylprop-2-enylidene]cycloheptan-1-one
CID 92533937
tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate
CID 11195611
tert-butyl 3-oxo-2-phenyl-2H-indole-1-carboxylate
CID 141389257
tert-butyl 7-bromo-3-oxo-1H-isoindole-2-carboxylate
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tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxo-2,5-dihydro-1,4-benzodiazepine-1-carboxylate
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CID 90005169

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate?
The IUPAC name of tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate (CID 138983720) is tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate?
The canonical SMILES for tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)N1C/C(=C\C=C\c2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate?
The InChIKey is BCGZKIQSEBYQPX-HEMGCLFMSA-N. The full InChI is InChI=1S/C23H23NO3/c1-23(2,3)27-22(26)24-16-18(13-9-12-17-10-5-4-6-11-17)21(25)19-14-7-8-15-20(19)24/h4-15H,16H2,1-3H3/b12-9+,18-13+.
What are the key properties of tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate?
tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3E)-4-oxo-3-[(E)-3-phenylprop-2-enylidene]-2H-quinoline-1-carboxylate is sourced from PubChem (CID 138983720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).