(3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate

C18H23NO3 — CID 46907087

IUPAC(3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate
SMILESCCCCCCc1c(C)c2ccc(OC(C)=O)cc2[nH]c1=O
InChIInChI=1S/C18H23NO3/c1-4-5-6-7-8-16-12(2)15-10-9-14(22-13(3)20)11-17(15)19-18(16)21/h9-11H,4-8H2,1-3H3,(H,19,21)
InChIKeyRZYSIAWIFSWVLM-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.88
Rot. Bonds6

About (3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate

(3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate (PubChem CID 46907087) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate.

Molecular Properties

Compound Name(3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate
PubChem CID46907087
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate
SMILESCCCCCCc1c(C)c2ccc(OC(C)=O)cc2[nH]c1=O
InChIInChI=1S/C18H23NO3/c1-4-5-6-7-8-16-12(2)15-10-9-14(22-13(3)20)11-17(15)19-18(16)21/h9-11H,4-8H2,1-3H3,(H,19,21)
InChIKeyRZYSIAWIFSWVLM-UHFFFAOYSA-N
XLogP3.88
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate?
The IUPAC name of (3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate (CID 46907087) is (3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate.
What is the SMILES notation for (3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate?
The canonical SMILES for (3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate is CCCCCCc1c(C)c2ccc(OC(C)=O)cc2[nH]c1=O.
What is the InChIKey of (3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate?
The InChIKey is RZYSIAWIFSWVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-5-6-7-8-16-12(2)15-10-9-14(22-13(3)20)11-17(15)19-18(16)21/h9-11H,4-8H2,1-3H3,(H,19,21).
What are the key properties of (3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate?
(3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate has a molecular weight of 301.39 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexyl-4-methyl-2-oxo-1H-quinolin-7-yl) acetate is sourced from PubChem (CID 46907087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).