methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate

C20H15N3O4 — CID 18440055

IUPACmethyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate
SMILESCOC(=O)c1cc(C#N)cc(Oc2cccc(Cc3ccc(=O)[nH]n3)c2)c1
InChIInChI=1S/C20H15N3O4/c1-26-20(25)15-7-14(12-21)10-18(11-15)27-17-4-2-3-13(9-17)8-16-5-6-19(24)23-22-16/h2-7,9-11H,8H2,1H3,(H,23,24)
InChIKeyQBRIYVQZGSZZJI-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.81
Rot. Bonds5

About methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate

methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate (PubChem CID 18440055) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate
PubChem CID18440055
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Namemethyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate
SMILESCOC(=O)c1cc(C#N)cc(Oc2cccc(Cc3ccc(=O)[nH]n3)c2)c1
InChIInChI=1S/C20H15N3O4/c1-26-20(25)15-7-14(12-21)10-18(11-15)27-17-4-2-3-13(9-17)8-16-5-6-19(24)23-22-16/h2-7,9-11H,8H2,1H3,(H,23,24)
InChIKeyQBRIYVQZGSZZJI-UHFFFAOYSA-N
XLogP2.81
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate with MolForge

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Related Compounds

3-[(3-methoxyphenyl)methyl]-1H-pyridazin-6-one
CID 11769880
3-[2-bromo-5-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzonitrile
CID 18439986
3-[5-[(6-oxo-1H-pyridazin-3-yl)methyl]-2-(trifluoromethyl)phenoxy]benzonitrile
CID 18440014
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
3-[[3-[2-(4-chloro-3-methylphenyl)-2-oxoethoxy]phenyl]methyl]-1H-pyridazin-6-one
CID 10926721
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
3-(3-ethylphenoxy)benzonitrile
CID 66843456
3-(3-cyano-5-methoxyphenoxy)benzoic acid
CID 103567890
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
methyl 3-(1-methoxypropan-2-yloxy)-5-(3-methylsulfonylphenoxy)benzoate
CID 122417383
dimethyl 5-[[2-(3-cyanophenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2591381
methyl 3-cyano-5-[2-formyl-3-[(4-methoxyphenyl)methoxy]phenoxy]benzoate
CID 170156114

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate?
The IUPAC name of methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate (CID 18440055) is methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate.
What is the SMILES notation for methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate?
The canonical SMILES for methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate is COC(=O)c1cc(C#N)cc(Oc2cccc(Cc3ccc(=O)[nH]n3)c2)c1.
What is the InChIKey of methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate?
The InChIKey is QBRIYVQZGSZZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c1-26-20(25)15-7-14(12-21)10-18(11-15)27-17-4-2-3-13(9-17)8-16-5-6-19(24)23-22-16/h2-7,9-11H,8H2,1H3,(H,23,24).
What are the key properties of methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate?
methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate has a molecular weight of 361.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-5-[3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzoate is sourced from PubChem (CID 18440055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).