2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one

C28H27F2N5O5 — CID 68520211

IUPAC2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one
SMILESCCc1nc2c(OC)ccc(-c3ccc(=O)n(CCCCOc4ccc(C5=NNC(=O)CC5)c(F)c4F)n3)c2o1
InChIInChI=1S/C28H27F2N5O5/c1-3-23-31-27-21(38-2)11-7-17(28(27)40-23)19-9-13-24(37)35(34-19)14-4-5-15-39-20-10-6-16(25(29)26(20)30)18-8-12-22(36)33-32-18/h6-7,9-11,13H,3-5,8,12,14-15H2,1-2H3,(H,33,36)
InChIKeyNAJGVFWYLFOFBW-UHFFFAOYSA-N
MW551.55 g/mol
LogP4.37
Rot. Bonds10

About 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one

2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one (PubChem CID 68520211) has the molecular formula C28H27F2N5O5 and a molecular weight of 551.55 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one
PubChem CID68520211
Molecular FormulaC28H27F2N5O5
Molecular Weight551.55 g/mol
Exact Mass551.20
IUPAC Name2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one
SMILESCCc1nc2c(OC)ccc(-c3ccc(=O)n(CCCCOc4ccc(C5=NNC(=O)CC5)c(F)c4F)n3)c2o1
InChIInChI=1S/C28H27F2N5O5/c1-3-23-31-27-21(38-2)11-7-17(28(27)40-23)19-9-13-24(37)35(34-19)14-4-5-15-39-20-10-6-16(25(29)26(20)30)18-8-12-22(36)33-32-18/h6-7,9-11,13H,3-5,8,12,14-15H2,1-2H3,(H,33,36)
InChIKeyNAJGVFWYLFOFBW-UHFFFAOYSA-N
XLogP4.37
TPSA120.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one?
The IUPAC name of 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one (CID 68520211) is 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one.
What is the SMILES notation for 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one?
The canonical SMILES for 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one is CCc1nc2c(OC)ccc(-c3ccc(=O)n(CCCCOc4ccc(C5=NNC(=O)CC5)c(F)c4F)n3)c2o1.
What is the InChIKey of 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one?
The InChIKey is NAJGVFWYLFOFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O5/c1-3-23-31-27-21(38-2)11-7-17(28(27)40-23)19-9-13-24(37)35(34-19)14-4-5-15-39-20-10-6-16(25(29)26(20)30)18-8-12-22(36)33-32-18/h6-7,9-11,13H,3-5,8,12,14-15H2,1-2H3,(H,33,36).
What are the key properties of 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one?
2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one has a molecular weight of 551.55 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-difluoro-4-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-(2-ethyl-4-methoxy-1,3-benzoxazol-7-yl)pyridazin-3-one is sourced from PubChem (CID 68520211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).