ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate

C25H35NO3 — CID 175291999

IUPACethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate
SMILESCCCCCCCCCCc1c(C(=O)OCC)c(-c2ccccc2)cc(=O)n1C
InChIInChI=1S/C25H35NO3/c1-4-6-7-8-9-10-11-15-18-22-24(25(28)29-5-2)21(19-23(27)26(22)3)20-16-13-12-14-17-20/h12-14,16-17,19H,4-11,15,18H2,1-3H3
InChIKeySNOFHAYBYWSWHX-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.91
Rot. Bonds12

About ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate

ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate (PubChem CID 175291999) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate
PubChem CID175291999
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Nameethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate
SMILESCCCCCCCCCCc1c(C(=O)OCC)c(-c2ccccc2)cc(=O)n1C
InChIInChI=1S/C25H35NO3/c1-4-6-7-8-9-10-11-15-18-22-24(25(28)29-5-2)21(19-23(27)26(22)3)20-16-13-12-14-17-20/h12-14,16-17,19H,4-11,15,18H2,1-3H3
InChIKeySNOFHAYBYWSWHX-UHFFFAOYSA-N
XLogP5.91
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid nonyl ester
CID 10546275
1-Ethyl-4-phenyl-1,2,5,6-tetrahydro-pyridine-3-carboxylic acid decyl ester
CID 10785471
methyl (4S)-1-ethyl-3,6-dimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
CID 16745556
Ethyl 4-hydroxy-2-methyl-6-oxo-5-phenyl-1-propyl-1,6-dihydro-3-pyridinecarboxylate
CID 54694325
ethyl 6-benzyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275037
ethyl 6-[(3-fluorophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275039
Ethyl 5-acetyl-1,2-dimethyl-6-oxo-4-phenylpyridine-3-carboxylate
CID 5309566
Ethyl 2-acetyl-3-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 372864
Ethyl 5-cyano-2-methyl-6-oxo-4-phenyl-1,6-dihydropyridine-3-carboxylate
CID 12733237
ethyl 2-methyl-5-[(4-methylphenyl)methyl]-6-oxo-1H-pyridine-3-carboxylate
CID 70690900
ethyl 6-[(4-fluorophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 86275040
CID 44440596
CID 44440596

Frequently Asked Questions

What is the IUPAC name of ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate?
The IUPAC name of ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate (CID 175291999) is ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate?
The canonical SMILES for ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate is CCCCCCCCCCc1c(C(=O)OCC)c(-c2ccccc2)cc(=O)n1C.
What is the InChIKey of ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate?
The InChIKey is SNOFHAYBYWSWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-4-6-7-8-9-10-11-15-18-22-24(25(28)29-5-2)21(19-23(27)26(22)3)20-16-13-12-14-17-20/h12-14,16-17,19H,4-11,15,18H2,1-3H3.
What are the key properties of ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate?
ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate has a molecular weight of 397.56 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-decyl-1-methyl-6-oxo-4-phenylpyridine-3-carboxylate is sourced from PubChem (CID 175291999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).