6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate

C30H24F4N4O10 — CID 157472625

IUPAC6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate
SMILESCCOC(=O)c1ccc(OC(F)F)c2oc3c(=O)n(CC)ncc3c12.CCn1ncc2c(oc3c(OC(F)F)ccc(C(=O)O)c32)c1=O
InChIInChI=1S/C16H14F2N2O5.C14H10F2N2O5/c1-3-20-14(21)12-9(7-19-20)11-8(15(22)23-4-2)5-6-10(13(11)25-12)24-16(17)18;1-2-18-12(19)10-7(5-17-18)9-6(13(20)21)3-4-8(11(9)23-10)22-14(15)16/h5-7,16H,3-4H2,1-2H3;3-5,14H,2H2,1H3,(H,20,21)
InChIKeyBVFKVDHFJVFJPN-UHFFFAOYSA-N
MW676.53 g/mol
LogP5.40
Rot. Bonds9

About 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate

6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate (PubChem CID 157472625) has the molecular formula C30H24F4N4O10 and a molecular weight of 676.53 g/mol. Its IUPAC name is 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate.

Molecular Properties

Compound Name6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate
PubChem CID157472625
Molecular FormulaC30H24F4N4O10
Molecular Weight676.53 g/mol
Exact Mass676.14
IUPAC Name6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate
SMILESCCOC(=O)c1ccc(OC(F)F)c2oc3c(=O)n(CC)ncc3c12.CCn1ncc2c(oc3c(OC(F)F)ccc(C(=O)O)c32)c1=O
InChIInChI=1S/C16H14F2N2O5.C14H10F2N2O5/c1-3-20-14(21)12-9(7-19-20)11-8(15(22)23-4-2)5-6-10(13(11)25-12)24-16(17)18;1-2-18-12(19)10-7(5-17-18)9-6(13(20)21)3-4-8(11(9)23-10)22-14(15)16/h5-7,16H,3-4H2,1-2H3;3-5,14H,2H2,1H3,(H,20,21)
InChIKeyBVFKVDHFJVFJPN-UHFFFAOYSA-N
XLogP5.40
TPSA178.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate?
The IUPAC name of 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate (CID 157472625) is 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate.
What is the SMILES notation for 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate?
The canonical SMILES for 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate is CCOC(=O)c1ccc(OC(F)F)c2oc3c(=O)n(CC)ncc3c12.CCn1ncc2c(oc3c(OC(F)F)ccc(C(=O)O)c32)c1=O.
What is the InChIKey of 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate?
The InChIKey is BVFKVDHFJVFJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O5.C14H10F2N2O5/c1-3-20-14(21)12-9(7-19-20)11-8(15(22)23-4-2)5-6-10(13(11)25-12)24-16(17)18;1-2-18-12(19)10-7(5-17-18)9-6(13(20)21)3-4-8(11(9)23-10)22-14(15)16/h5-7,16H,3-4H2,1-2H3;3-5,14H,2H2,1H3,(H,20,21).
What are the key properties of 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate?
6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate has a molecular weight of 676.53 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylic acid;ethyl 6-(difluoromethoxy)-3-ethyl-4-oxo-[1]benzofuro[2,3-d]pyridazine-9-carboxylate is sourced from PubChem (CID 157472625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).