(6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate

C17H19NO5 — CID 70548925

IUPAC(6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate
SMILESCCCC(=O)c1cc2c(=O)cc(OC(=O)OC)[nH]c2c(C)c1C
InChIInChI=1S/C17H19NO5/c1-5-6-13(19)11-7-12-14(20)8-15(23-17(21)22-4)18-16(12)10(3)9(11)2/h7-8H,5-6H2,1-4H3,(H,18,20)
InChIKeyNMZSWKHWZAJPHC-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.27
Rot. Bonds4

About (6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate

(6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate (PubChem CID 70548925) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate.

Molecular Properties

Compound Name(6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate
PubChem CID70548925
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate
SMILESCCCC(=O)c1cc2c(=O)cc(OC(=O)OC)[nH]c2c(C)c1C
InChIInChI=1S/C17H19NO5/c1-5-6-13(19)11-7-12-14(20)8-15(23-17(21)22-4)18-16(12)10(3)9(11)2/h7-8H,5-6H2,1-4H3,(H,18,20)
InChIKeyNMZSWKHWZAJPHC-UHFFFAOYSA-N
XLogP3.27
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate?
The IUPAC name of (6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate (CID 70548925) is (6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate.
What is the SMILES notation for (6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate?
The canonical SMILES for (6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate is CCCC(=O)c1cc2c(=O)cc(OC(=O)OC)[nH]c2c(C)c1C.
What is the InChIKey of (6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate?
The InChIKey is NMZSWKHWZAJPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-5-6-13(19)11-7-12-14(20)8-15(23-17(21)22-4)18-16(12)10(3)9(11)2/h7-8H,5-6H2,1-4H3,(H,18,20).
What are the key properties of (6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate?
(6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate has a molecular weight of 317.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butanoyl-7,8-dimethyl-4-oxo-1H-quinolin-2-yl) methyl carbonate is sourced from PubChem (CID 70548925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).