(3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate

C16H19NO3 — CID 57398786

IUPAC(3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate
SMILESCCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O
InChIInChI=1S/C16H19NO3/c1-4-5-6-13-10(2)14-9-12(20-11(3)18)7-8-15(14)17-16(13)19/h7-9H,4-6H2,1-3H3,(H,17,19)
InChIKeyDHCMUGCOTWFTBW-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.10
Rot. Bonds4

About (3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate

(3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate (PubChem CID 57398786) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate.

Molecular Properties

Compound Name(3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate
PubChem CID57398786
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate
SMILESCCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O
InChIInChI=1S/C16H19NO3/c1-4-5-6-13-10(2)14-9-12(20-11(3)18)7-8-15(14)17-16(13)19/h7-9H,4-6H2,1-3H3,(H,17,19)
InChIKeyDHCMUGCOTWFTBW-UHFFFAOYSA-N
XLogP3.10
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate?
The IUPAC name of (3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate (CID 57398786) is (3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate.
What is the SMILES notation for (3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate?
The canonical SMILES for (3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate is CCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O.
What is the InChIKey of (3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate?
The InChIKey is DHCMUGCOTWFTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-4-5-6-13-10(2)14-9-12(20-11(3)18)7-8-15(14)17-16(13)19/h7-9H,4-6H2,1-3H3,(H,17,19).
What are the key properties of (3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate?
(3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate has a molecular weight of 273.33 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-4-methyl-2-oxo-1H-quinolin-6-yl) acetate is sourced from PubChem (CID 57398786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).