tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate

C21H21NO3 — CID 54517477

IUPACtert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)C(=O)C(=Cc1cccnc1)CC2
InChIInChI=1S/C21H21NO3/c1-21(2,3)25-20(24)17-9-7-15-6-8-16(19(23)18(15)12-17)11-14-5-4-10-22-13-14/h4-5,7,9-13H,6,8H2,1-3H3
InChIKeyYNJZVHIWWLVDTJ-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.25
Rot. Bonds2

About tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate

tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate (PubChem CID 54517477) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate
PubChem CID54517477
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nametert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)C(=O)C(=Cc1cccnc1)CC2
InChIInChI=1S/C21H21NO3/c1-21(2,3)25-20(24)17-9-7-15-6-8-16(19(23)18(15)12-17)11-14-5-4-10-22-13-14/h4-5,7,9-13H,6,8H2,1-3H3
InChIKeyYNJZVHIWWLVDTJ-UHFFFAOYSA-N
XLogP4.25
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.25
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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Related Compounds

(7E)-7-[(4-methylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 163214099
7-[(4-ethylphenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422917
7-[(4-chlorophenyl)methylidene]-8-oxo-5,6-dihydronaphthalene-2-carboxylic acid
CID 175422904
tert-butyl pyridine-3-carboxylate;ethane
CID 174774588
3-[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)methyl]pyridine
CID 6539765
ethyl (3Z,5E)-4-oxo-3,5-bis(pyridin-3-ylmethylidene)cyclohexane-1-carboxylate
CID 52882982
tert-butyl 5-[(E)-(7-fluoro-1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]indole-1-carboxylate
CID 134152280
tert-butyl 2-oxo-4-pyridin-3-ylbut-3-enoate
CID 54388748
(2E)-2-benzylidene-7-chloro-3,4-dihydronaphthalen-1-one
CID 155364648
tert-butyl (NE)-N-(pyridin-3-ylmethylidene)carbamate
CID 11481157
(3E,5E)-1-methyl-3,5-bis(pyridin-3-ylmethylidene)piperidin-4-one
CID 2265242
3-[(4-methyl-2,3-dihydroinden-1-ylidene)methyl]pyridine
CID 68963707

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate?
The IUPAC name of tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate (CID 54517477) is tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate?
The canonical SMILES for tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate is CC(C)(C)OC(=O)c1ccc2c(c1)C(=O)C(=Cc1cccnc1)CC2.
What is the InChIKey of tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate?
The InChIKey is YNJZVHIWWLVDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-21(2,3)25-20(24)17-9-7-15-6-8-16(19(23)18(15)12-17)11-14-5-4-10-22-13-14/h4-5,7,9-13H,6,8H2,1-3H3.
What are the key properties of tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate?
tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-oxo-7-(pyridin-3-ylmethylidene)-5,6-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 54517477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).