ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate

C30H39NO4 — CID 141212218

IUPACethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1-c1ccccc1
InChIInChI=1S/C30H39NO4/c1-3-5-6-7-8-9-10-11-12-16-19-35-28-21-25-27(20-24(28)23-17-14-13-15-18-23)31-22-26(29(25)32)30(33)34-4-2/h13-15,17-18,20-22H,3-12,16,19H2,1-2H3,(H,31,32)
InChIKeyPPZMPHSXILZKFU-UHFFFAOYSA-N
MW477.65 g/mol
LogP7.67
Rot. Bonds15

About ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate

ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate (PubChem CID 141212218) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate
PubChem CID141212218
Molecular FormulaC30H39NO4
Molecular Weight477.65 g/mol
Exact Mass477.29
IUPAC Nameethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate
SMILESCCCCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1-c1ccccc1
InChIInChI=1S/C30H39NO4/c1-3-5-6-7-8-9-10-11-12-16-19-35-28-21-25-27(20-24(28)23-17-14-13-15-18-23)31-22-26(29(25)32)30(33)34-4-2/h13-15,17-18,20-22H,3-12,16,19H2,1-2H3,(H,31,32)
InChIKeyPPZMPHSXILZKFU-UHFFFAOYSA-N
XLogP7.67
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 57.67
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
ethyl 4-oxo-7-tetradecoxy-1H-quinoline-3-carboxylate
CID 154101984
ethyl 7-ethyl-4-oxo-6-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 46192775
ethyl 7-methyl-6-[2-(2-methylphenoxy)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 46192913
undecyl 6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 175159920
ethyl 7-methoxy-6-[2-(2-methylphenyl)ethoxy]-4-oxo-1H-quinoline-3-carboxylate
CID 25105443
butyl 4-oxo-1H-quinoline-3-carboxylate
CID 11630136
2,3,7,10-tetrahexoxy-6,11-diphenyltriphenylene
CID 132990475
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
ethyl 6-fluoro-7-methyl-4-oxo-1H-quinoline-3-carboxylate
CID 12733854
ethyl 7-methyl-4-oxo-6-propoxy-1H-1,8-naphthyridine-3-carboxylate
CID 19374300
ethyl 7-bromo-6-(4-bromophenoxy)-4-oxo-1H-quinoline-3-carboxylate
CID 102284658

Frequently Asked Questions

What is the IUPAC name of ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate (CID 141212218) is ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate is CCCCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1-c1ccccc1.
What is the InChIKey of ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate?
The InChIKey is PPZMPHSXILZKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO4/c1-3-5-6-7-8-9-10-11-12-16-19-35-28-21-25-27(20-24(28)23-17-14-13-15-18-23)31-22-26(29(25)32)30(33)34-4-2/h13-15,17-18,20-22H,3-12,16,19H2,1-2H3,(H,31,32).
What are the key properties of ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate?
ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate has a molecular weight of 477.65 g/mol, XLogP of 7.67, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-dodecoxy-4-oxo-7-phenyl-1H-quinoline-3-carboxylate is sourced from PubChem (CID 141212218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).