3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one

C39H54N2O3 — CID 158977020

IUPAC3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one
SMILESCCCCCCCCc1[nH]c2ccccc2c(=O)c1C.CCCCCCCCc1nc2ccccc2c(OCC(C)=O)c1C
InChIInChI=1S/C21H29NO2.C18H25NO/c1-4-5-6-7-8-9-13-19-17(3)21(24-15-16(2)23)18-12-10-11-14-20(18)22-19;1-3-4-5-6-7-8-12-16-14(2)18(20)15-11-9-10-13-17(15)19-16/h10-12,14H,4-9,13,15H2,1-3H3;9-11,13H,3-8,12H2,1-2H3,(H,19,20)
InChIKeyJONCVRADHMYTQF-UHFFFAOYSA-N
MW598.87 g/mol
LogP10.15
Rot. Bonds17

About 3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one

3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one (PubChem CID 158977020) has the molecular formula C39H54N2O3 and a molecular weight of 598.87 g/mol. Its IUPAC name is 3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one.

Molecular Properties

Compound Name3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one
PubChem CID158977020
Molecular FormulaC39H54N2O3
Molecular Weight598.87 g/mol
Exact Mass598.41
IUPAC Name3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one
SMILESCCCCCCCCc1[nH]c2ccccc2c(=O)c1C.CCCCCCCCc1nc2ccccc2c(OCC(C)=O)c1C
InChIInChI=1S/C21H29NO2.C18H25NO/c1-4-5-6-7-8-9-13-19-17(3)21(24-15-16(2)23)18-12-10-11-14-20(18)22-19;1-3-4-5-6-7-8-12-16-14(2)18(20)15-11-9-10-13-17(15)19-16/h10-12,14H,4-9,13,15H2,1-3H3;9-11,13H,3-8,12H2,1-2H3,(H,19,20)
InChIKeyJONCVRADHMYTQF-UHFFFAOYSA-N
XLogP10.15
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 510.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one?
The IUPAC name of 3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one (CID 158977020) is 3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one.
What is the SMILES notation for 3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one?
The canonical SMILES for 3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one is CCCCCCCCc1[nH]c2ccccc2c(=O)c1C.CCCCCCCCc1nc2ccccc2c(OCC(C)=O)c1C.
What is the InChIKey of 3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one?
The InChIKey is JONCVRADHMYTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2.C18H25NO/c1-4-5-6-7-8-9-13-19-17(3)21(24-15-16(2)23)18-12-10-11-14-20(18)22-19;1-3-4-5-6-7-8-12-16-14(2)18(20)15-11-9-10-13-17(15)19-16/h10-12,14H,4-9,13,15H2,1-3H3;9-11,13H,3-8,12H2,1-2H3,(H,19,20).
What are the key properties of 3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one?
3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one has a molecular weight of 598.87 g/mol, XLogP of 10.15, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-octyl-1H-quinolin-4-one;1-(3-methyl-2-octylquinolin-4-yl)oxypropan-2-one is sourced from PubChem (CID 158977020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).