ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate

C19H25NO3 — CID 90670723

IUPACethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC
InChIInChI=1S/C19H25NO3/c1-3-5-6-7-8-13-16-17(19(22)23-4-2)18(21)14-11-9-10-12-15(14)20-16/h9-12H,3-8,13H2,1-2H3,(H,20,21)
InChIKeyCFWAVRMLMILPFK-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.22
Rot. Bonds8

About ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate

ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate (PubChem CID 90670723) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate
PubChem CID90670723
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nameethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate
SMILESCCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC
InChIInChI=1S/C19H25NO3/c1-3-5-6-7-8-13-16-17(19(22)23-4-2)18(21)14-11-9-10-12-15(14)20-16/h9-12H,3-8,13H2,1-2H3,(H,20,21)
InChIKeyCFWAVRMLMILPFK-UHFFFAOYSA-N
XLogP4.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate (CID 90670723) is ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate is CCCCCCCc1[nH]c2ccccc2c(=O)c1C(=O)OCC.
What is the InChIKey of ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate?
The InChIKey is CFWAVRMLMILPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-3-5-6-7-8-13-16-17(19(22)23-4-2)18(21)14-11-9-10-12-15(14)20-16/h9-12H,3-8,13H2,1-2H3,(H,20,21).
What are the key properties of ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate?
ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-heptyl-4-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 90670723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).