ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate

C26H39NO4 — CID 154101984

IUPACethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCCCCCOc1ccc2c(=O)c(C(=O)OCC)c[nH]c2c1
InChIInChI=1S/C26H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-31-21-16-17-22-24(19-21)27-20-23(25(22)28)26(29)30-4-2/h16-17,19-20H,3-15,18H2,1-2H3,(H,27,28)
InChIKeyBCXOUBLDUQRWQI-UHFFFAOYSA-N
MW429.60 g/mol
LogP6.78
Rot. Bonds16

About ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate

ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate (PubChem CID 154101984) has the molecular formula C26H39NO4 and a molecular weight of 429.60 g/mol. Its IUPAC name is ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
PubChem CID154101984
Molecular FormulaC26H39NO4
Molecular Weight429.60 g/mol
Exact Mass429.29
IUPAC Nameethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCCCCCOc1ccc2c(=O)c(C(=O)OCC)c[nH]c2c1
InChIInChI=1S/C26H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-31-21-16-17-22-24(19-21)27-20-23(25(22)28)26(29)30-4-2/h16-17,19-20H,3-15,18H2,1-2H3,(H,27,28)
InChIKeyBCXOUBLDUQRWQI-UHFFFAOYSA-N
XLogP6.78
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.78
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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Related Compounds

ethyl 6-dodecoxy-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 141170084
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136
ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate
CID 141212218
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
ethyl 7-ethyl-4-oxo-6-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 46192775
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 7-chloro-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 1069432
ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 46192913
ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284658
ethyl 7-bromo-6-(4-chlorophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284659

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate (CID 154101984) is ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate is CCCCCCCCCCCCCCOc1ccc2c(=O)c(C(=O)OCC)c[nH]c2c1.
What is the InChIKey of ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate?
The InChIKey is BCXOUBLDUQRWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-31-21-16-17-22-24(19-21)27-20-23(25(22)28)26(29)30-4-2/h16-17,19-20H,3-15,18H2,1-2H3,(H,27,28).
What are the key properties of ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate?
ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate has a molecular weight of 429.60 g/mol, XLogP of 6.78, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate is sourced from PubChem (CID 154101984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).