ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate

C21H25NO4 — CID 71655135

IUPACethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC2CCCCC2)cc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H25NO4/c1-2-25-21(24)19-18(26-17-11-7-4-8-12-17)14-16(22-20(19)23)13-15-9-5-3-6-10-15/h3,5-6,9-10,14,17H,2,4,7-8,11-13H2,1H3,(H,22,23)
InChIKeyJTTBCXFNWHHVQU-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.85
Rot. Bonds6

About ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate

ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 71655135) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate
PubChem CID71655135
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC2CCCCC2)cc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C21H25NO4/c1-2-25-21(24)19-18(26-17-11-7-4-8-12-17)14-16(22-20(19)23)13-15-9-5-3-6-10-15/h3,5-6,9-10,14,17H,2,4,7-8,11-13H2,1H3,(H,22,23)
InChIKeyJTTBCXFNWHHVQU-UHFFFAOYSA-N
XLogP3.85
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate (CID 71655135) is ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(OC2CCCCC2)cc(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is JTTBCXFNWHHVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-25-21(24)19-18(26-17-11-7-4-8-12-17)14-16(22-20(19)23)13-15-9-5-3-6-10-15/h3,5-6,9-10,14,17H,2,4,7-8,11-13H2,1H3,(H,22,23).
What are the key properties of ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate?
ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-4-cyclohexyloxy-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 71655135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).