tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate

C25H25NO3 — CID 134338854

IUPACtert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIInChI=1S/C25H25NO3/c1-25(2,3)29-24(28)26-13-12-23(27)21-16-18(9-11-22(21)26)14-17-8-10-19-6-4-5-7-20(19)15-17/h4-11,15-16H,12-14H2,1-3H3
InChIKeyBCALOYOKSLNECK-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.76
Rot. Bonds2

About tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate

tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate (PubChem CID 134338854) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
PubChem CID134338854
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Nametert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)c2cc(Cc3ccc4ccccc4c3)ccc21
InChIInChI=1S/C25H25NO3/c1-25(2,3)29-24(28)26-13-12-23(27)21-16-18(9-11-22(21)26)14-17-8-10-19-6-4-5-7-20(19)15-17/h4-11,15-16H,12-14H2,1-3H3
InChIKeyBCALOYOKSLNECK-UHFFFAOYSA-N
XLogP5.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate (CID 134338854) is tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)c2cc(Cc3ccc4ccccc4c3)ccc21.
What is the InChIKey of tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate?
The InChIKey is BCALOYOKSLNECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-25(2,3)29-24(28)26-13-12-23(27)21-16-18(9-11-22(21)26)14-17-8-10-19-6-4-5-7-20(19)15-17/h4-11,15-16H,12-14H2,1-3H3.
What are the key properties of tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate?
tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(naphthalen-2-ylmethyl)-4-oxo-2,3-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 134338854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).