methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

C21H18FNO7 — CID 91821833

IUPACmethyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)CC(c1ccc(-c2ccccc2F)o1)c1c(O)c(C(=O)OC)c[nH]c1=O
InChIInChI=1S/C21H18FNO7/c1-28-17(24)9-12(18-19(25)13(21(27)29-2)10-23-20(18)26)16-8-7-15(30-16)11-5-3-4-6-14(11)22/h3-8,10,12H,9H2,1-2H3,(H2,23,25,26)
InChIKeyNTLYRHISKKLTEB-UHFFFAOYSA-N
MW415.37 g/mol
LogP2.96
Rot. Bonds6

About methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate

methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (PubChem CID 91821833) has the molecular formula C21H18FNO7 and a molecular weight of 415.37 g/mol. Its IUPAC name is methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
PubChem CID91821833
Molecular FormulaC21H18FNO7
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Namemethyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate
SMILESCOC(=O)CC(c1ccc(-c2ccccc2F)o1)c1c(O)c(C(=O)OC)c[nH]c1=O
InChIInChI=1S/C21H18FNO7/c1-28-17(24)9-12(18-19(25)13(21(27)29-2)10-23-20(18)26)16-8-7-15(30-16)11-5-3-4-6-14(11)22/h3-8,10,12H,9H2,1-2H3,(H2,23,25,26)
InChIKeyNTLYRHISKKLTEB-UHFFFAOYSA-N
XLogP2.96
TPSA118.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate (CID 91821833) is methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is COC(=O)CC(c1ccc(-c2ccccc2F)o1)c1c(O)c(C(=O)OC)c[nH]c1=O.
What is the InChIKey of methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
The InChIKey is NTLYRHISKKLTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO7/c1-28-17(24)9-12(18-19(25)13(21(27)29-2)10-23-20(18)26)16-8-7-15(30-16)11-5-3-4-6-14(11)22/h3-8,10,12H,9H2,1-2H3,(H2,23,25,26).
What are the key properties of methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate?
methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate has a molecular weight of 415.37 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[5-(2-fluorophenyl)furan-2-yl]-3-methoxy-3-oxopropyl]-4-hydroxy-6-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 91821833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).