methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate

C26H20FN3O5 — CID 53005590

IUPACmethyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1
InChIInChI=1S/C26H20FN3O5/c1-34-26(33)21-7-2-3-8-22(21)28-25(32)18-9-11-20(12-10-18)30-24(31)14-13-23(29-30)35-16-17-5-4-6-19(27)15-17/h2-15H,16H2,1H3,(H,28,32)
InChIKeyFTNVXIKQPGKJFN-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.99
Rot. Bonds7

About methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate

methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate (PubChem CID 53005590) has the molecular formula C26H20FN3O5 and a molecular weight of 473.46 g/mol. Its IUPAC name is methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate
PubChem CID53005590
Molecular FormulaC26H20FN3O5
Molecular Weight473.46 g/mol
Exact Mass473.14
IUPAC Namemethyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1
InChIInChI=1S/C26H20FN3O5/c1-34-26(33)21-7-2-3-8-22(21)28-25(32)18-9-11-20(12-10-18)30-24(31)14-13-23(29-30)35-16-17-5-4-6-19(27)15-17/h2-15H,16H2,1H3,(H,28,32)
InChIKeyFTNVXIKQPGKJFN-UHFFFAOYSA-N
XLogP3.99
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate (CID 53005590) is methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1ccc(-n2nc(OCc3cccc(F)c3)ccc2=O)cc1.
What is the InChIKey of methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate?
The InChIKey is FTNVXIKQPGKJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O5/c1-34-26(33)21-7-2-3-8-22(21)28-25(32)18-9-11-20(12-10-18)30-24(31)14-13-23(29-30)35-16-17-5-4-6-19(27)15-17/h2-15H,16H2,1H3,(H,28,32).
What are the key properties of methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate?
methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate has a molecular weight of 473.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-[(3-fluorophenyl)methoxy]-6-oxopyridazin-1-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 53005590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).