ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate

C23H29NO4 — CID 53303924

IUPACethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC2CCCCC2C)cc(CCc2ccccc2)[nH]c1=O
InChIInChI=1S/C23H29NO4/c1-3-27-23(26)21-20(28-19-12-8-7-9-16(19)2)15-18(24-22(21)25)14-13-17-10-5-4-6-11-17/h4-6,10-11,15-16,19H,3,7-9,12-14H2,1-2H3,(H,24,25)
InChIKeyIJPVBUQUHPMPMK-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.29
Rot. Bonds7

About ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate

ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate (PubChem CID 53303924) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate
PubChem CID53303924
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Nameethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC2CCCCC2C)cc(CCc2ccccc2)[nH]c1=O
InChIInChI=1S/C23H29NO4/c1-3-27-23(26)21-20(28-19-12-8-7-9-16(19)2)15-18(24-22(21)25)14-13-17-10-5-4-6-11-17/h4-6,10-11,15-16,19H,3,7-9,12-14H2,1-2H3,(H,24,25)
InChIKeyIJPVBUQUHPMPMK-UHFFFAOYSA-N
XLogP4.29
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate (CID 53303924) is ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate is CCOC(=O)c1c(OC2CCCCC2C)cc(CCc2ccccc2)[nH]c1=O.
What is the InChIKey of ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The InChIKey is IJPVBUQUHPMPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-3-27-23(26)21-20(28-19-12-8-7-9-16(19)2)15-18(24-22(21)25)14-13-17-10-5-4-6-11-17/h4-6,10-11,15-16,19H,3,7-9,12-14H2,1-2H3,(H,24,25).
What are the key properties of ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate?
ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylcyclohexyl)oxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 53303924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).