methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate

C17H13FN2O4 — CID 7664520

IUPACmethyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)o1
InChIInChI=1S/C17H13FN2O4/c1-23-17(22)15-8-6-13(24-15)10-20-16(21)9-7-14(19-20)11-2-4-12(18)5-3-11/h2-9H,10H2,1H3
InChIKeyVXGJWESZPLTBPN-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.48
Rot. Bonds4

About methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate (PubChem CID 7664520) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate
PubChem CID7664520
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Namemethyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)o1
InChIInChI=1S/C17H13FN2O4/c1-23-17(22)15-8-6-13(24-15)10-20-16(21)9-7-14(19-20)11-2-4-12(18)5-3-11/h2-9H,10H2,1H3
InChIKeyVXGJWESZPLTBPN-UHFFFAOYSA-N
XLogP2.48
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate (CID 7664520) is methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2nc(-c3ccc(F)cc3)ccc2=O)o1.
What is the InChIKey of methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is VXGJWESZPLTBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4/c1-23-17(22)15-8-6-13(24-15)10-20-16(21)9-7-14(19-20)11-2-4-12(18)5-3-11/h2-9H,10H2,1H3.
What are the key properties of methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 328.30 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 7664520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).