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

C20H27NO3 — CID 57391809

IUPAC(4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate
SMILESCCCCCCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O
InChIInChI=1S/C20H27NO3/c1-4-5-6-7-8-9-10-17-14(2)18-13-16(24-15(3)22)11-12-19(18)21-20(17)23/h11-13H,4-10H2,1-3H3,(H,21,23)
InChIKeyGMKGWMHXJNNBNW-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.66
Rot. Bonds8

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

(4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate (PubChem CID 57391809) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate.

Molecular Properties

Compound Name(4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate
PubChem CID57391809
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate
SMILESCCCCCCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O
InChIInChI=1S/C20H27NO3/c1-4-5-6-7-8-9-10-17-14(2)18-13-16(24-15(3)22)11-12-19(18)21-20(17)23/h11-13H,4-10H2,1-3H3,(H,21,23)
InChIKeyGMKGWMHXJNNBNW-UHFFFAOYSA-N
XLogP4.66
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.66
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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Related Compounds

Ethoxyquin
CID 3293
Benorylate
CID 21102
Cilostamide
CID 2753
Haplamine
CID 648601
4-Methyl-7-(phenylacetamido)coumarin
CID 688125
2-cyclohexyl-N-(4-methoxyphenyl)acetamide
CID 880925
N-(4-Methoxy-2-methylphenyl)-acetamide
CID 95082
6-Acetamidocoumarin
CID 13262
Benzamide, N-(4-ethoxyphenyl)-
CID 203878
6-Ethoxy-2-methyl-4-quinolinol
CID 730934
6-Methoxy-2-methylquinolin-4-ol
CID 316987
2-Hydroxy-6-methoxy-4-methylquinoline
CID 220017

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate?
The IUPAC name of (4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate (CID 57391809) is (4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate.
What is the SMILES notation for (4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate?
The canonical SMILES for (4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate is CCCCCCCCc1c(C)c2cc(OC(C)=O)ccc2[nH]c1=O.
What is the InChIKey of (4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate?
The InChIKey is GMKGWMHXJNNBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-4-5-6-7-8-9-10-17-14(2)18-13-16(24-15(3)22)11-12-19(18)21-20(17)23/h11-13H,4-10H2,1-3H3,(H,21,23).
What are the key properties of (4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate?
(4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate has a molecular weight of 329.44 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-octyl-2-oxo-1H-quinolin-6-yl) acetate is sourced from PubChem (CID 57391809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).