methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate

C17H21NO3 — CID 178121539

IUPACmethyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate
SMILESCCCCCCc1ccc2[nH]c(C(=O)OC)cc(=O)c2c1
InChIInChI=1S/C17H21NO3/c1-3-4-5-6-7-12-8-9-14-13(10-12)16(19)11-15(18-14)17(20)21-2/h8-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyDOXGNMDALRGSIA-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.44
Rot. Bonds6

About methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate

methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate (PubChem CID 178121539) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate
PubChem CID178121539
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate
SMILESCCCCCCc1ccc2[nH]c(C(=O)OC)cc(=O)c2c1
InChIInChI=1S/C17H21NO3/c1-3-4-5-6-7-12-8-9-14-13(10-12)16(19)11-15(18-14)17(20)21-2/h8-11H,3-7H2,1-2H3,(H,18,19)
InChIKeyDOXGNMDALRGSIA-UHFFFAOYSA-N
XLogP3.44
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-6-propyl-1H-quinoline-2-carboxylic acid
CID 63375917
6-butyl-2-(methoxymethyl)-1H-quinolin-4-one
CID 55062157
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-2-carboxylate
CID 2741057
2-heptyl-6-(2-sulfanylethyl)-1H-quinolin-4-one
CID 156870341
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 4-oxo-6-pyrrolidin-1-yl-1H-quinoline-2-carboxylate
CID 63376573
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 6-[(3-methoxy-3-oxopropyl)carbamoyl]-4-oxo-1H-quinoline-2-carboxylate
CID 16681258
methyl 2-chloro-4-pentylbenzoate
CID 154455158
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980

Frequently Asked Questions

What is the IUPAC name of methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate (CID 178121539) is methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate is CCCCCCc1ccc2[nH]c(C(=O)OC)cc(=O)c2c1.
What is the InChIKey of methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is DOXGNMDALRGSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-3-4-5-6-7-12-8-9-14-13(10-12)16(19)11-15(18-14)17(20)21-2/h8-11H,3-7H2,1-2H3,(H,18,19).
What are the key properties of methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate?
methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hexyl-4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 178121539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).