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

C29H25F5N4O5 — CID 59376551

IUPAC2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CCCCOc3ccc(C4=NNC(=O)CC4C)c(F)c3F)n2)c2cc(C(F)(F)F)oc12
InChIInChI=1S/C29H25F5N4O5/c1-15-13-23(39)35-36-27(15)17-6-8-20(26(31)25(17)30)42-12-4-3-11-38-24(40)10-7-19(37-38)16-5-9-21(41-2)28-18(16)14-22(43-28)29(32,33)34/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,35,39)
InChIKeySCZFQOYDLMMVJX-UHFFFAOYSA-N
MW604.53 g/mol
LogP5.68
Rot. Bonds9

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

2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one (PubChem CID 59376551) has the molecular formula C29H25F5N4O5 and a molecular weight of 604.53 g/mol. Its IUPAC name is 2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one
PubChem CID59376551
Molecular FormulaC29H25F5N4O5
Molecular Weight604.53 g/mol
Exact Mass604.17
IUPAC Name2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one
SMILESCOc1ccc(-c2ccc(=O)n(CCCCOc3ccc(C4=NNC(=O)CC4C)c(F)c3F)n2)c2cc(C(F)(F)F)oc12
InChIInChI=1S/C29H25F5N4O5/c1-15-13-23(39)35-36-27(15)17-6-8-20(26(31)25(17)30)42-12-4-3-11-38-24(40)10-7-19(37-38)16-5-9-21(41-2)28-18(16)14-22(43-28)29(32,33)34/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,35,39)
InChIKeySCZFQOYDLMMVJX-UHFFFAOYSA-N
XLogP5.68
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.53
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one?
The IUPAC name of 2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one (CID 59376551) is 2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one.
What is the SMILES notation for 2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one?
The canonical SMILES for 2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one is COc1ccc(-c2ccc(=O)n(CCCCOc3ccc(C4=NNC(=O)CC4C)c(F)c3F)n2)c2cc(C(F)(F)F)oc12.
What is the InChIKey of 2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one?
The InChIKey is SCZFQOYDLMMVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N4O5/c1-15-13-23(39)35-36-27(15)17-6-8-20(26(31)25(17)30)42-12-4-3-11-38-24(40)10-7-19(37-38)16-5-9-21(41-2)28-18(16)14-22(43-28)29(32,33)34/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,35,39).
What are the key properties of 2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one?
2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one has a molecular weight of 604.53 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-difluoro-4-(4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl)phenoxy]butyl]-6-[7-methoxy-2-(trifluoromethyl)-1-benzofuran-4-yl]pyridazin-3-one is sourced from PubChem (CID 59376551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).