ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate

C22H28FNO4 — CID 19810937

IUPACethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(COC)c(=O)n(C(C)C)c1C(C)C
InChIInChI=1S/C22H28FNO4/c1-7-28-22(26)19-18(15-8-10-16(23)11-9-15)17(12-27-6)21(25)24(14(4)5)20(19)13(2)3/h8-11,13-14H,7,12H2,1-6H3
InChIKeyQUCQCQJXUYBIID-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.68
Rot. Bonds7

About ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate

ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate (PubChem CID 19810937) has the molecular formula C22H28FNO4 and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate
PubChem CID19810937
Molecular FormulaC22H28FNO4
Molecular Weight389.47 g/mol
Exact Mass389.20
IUPAC Nameethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(F)cc2)c(COC)c(=O)n(C(C)C)c1C(C)C
InChIInChI=1S/C22H28FNO4/c1-7-28-22(26)19-18(15-8-10-16(23)11-9-15)17(12-27-6)21(25)24(14(4)5)20(19)13(2)3/h8-11,13-14H,7,12H2,1-6H3
InChIKeyQUCQCQJXUYBIID-UHFFFAOYSA-N
XLogP4.68
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate (CID 19810937) is ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(F)cc2)c(COC)c(=O)n(C(C)C)c1C(C)C.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate?
The InChIKey is QUCQCQJXUYBIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO4/c1-7-28-22(26)19-18(15-8-10-16(23)11-9-15)17(12-27-6)21(25)24(14(4)5)20(19)13(2)3/h8-11,13-14H,7,12H2,1-6H3.
What are the key properties of ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate?
ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate has a molecular weight of 389.47 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-5-(methoxymethyl)-6-oxo-1,2-di(propan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 19810937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).