ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate

C20H16FN3O6 — CID 7588651

IUPACethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16FN3O6/c1-2-29-20(26)19-17(30-12-13-4-3-5-16(10-13)24(27)28)11-18(25)23(22-19)15-8-6-14(21)7-9-15/h3-11H,2,12H2,1H3
InChIKeyNVZPUMHFAFZXJS-UHFFFAOYSA-N
MW413.36 g/mol
LogP3.04
Rot. Bonds7

About ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate

ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate (PubChem CID 7588651) has the molecular formula C20H16FN3O6 and a molecular weight of 413.36 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate
PubChem CID7588651
Molecular FormulaC20H16FN3O6
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Nameethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16FN3O6/c1-2-29-20(26)19-17(30-12-13-4-3-5-16(10-13)24(27)28)11-18(25)23(22-19)15-8-6-14(21)7-9-15/h3-11H,2,12H2,1H3
InChIKeyNVZPUMHFAFZXJS-UHFFFAOYSA-N
XLogP3.04
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate (CID 7588651) is ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
The InChIKey is NVZPUMHFAFZXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O6/c1-2-29-20(26)19-17(30-12-13-4-3-5-16(10-13)24(27)28)11-18(25)23(22-19)15-8-6-14(21)7-9-15/h3-11H,2,12H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate?
ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate has a molecular weight of 413.36 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-[(3-nitrophenyl)methoxy]-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 7588651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).