methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate

C20H17F2N3O6 — CID 55519315

IUPACmethyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H17F2N3O6/c1-25-18(27)11-7-5-4-6-10(11)16(24-25)17(26)23-13-9-15(31-20(21)22)14(29-2)8-12(13)19(28)30-3/h4-9,20H,1-3H3,(H,23,26)
InChIKeyWHPNQAWQKJDBQY-UHFFFAOYSA-N
MW433.37 g/mol
LogP2.58
Rot. Bonds6

About methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate

methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (PubChem CID 55519315) has the molecular formula C20H17F2N3O6 and a molecular weight of 433.37 g/mol. Its IUPAC name is methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
PubChem CID55519315
Molecular FormulaC20H17F2N3O6
Molecular Weight433.37 g/mol
Exact Mass433.11
IUPAC Namemethyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C20H17F2N3O6/c1-25-18(27)11-7-5-4-6-10(11)16(24-25)17(26)23-13-9-15(31-20(21)22)14(29-2)8-12(13)19(28)30-3/h4-9,20H,1-3H3,(H,23,26)
InChIKeyWHPNQAWQKJDBQY-UHFFFAOYSA-N
XLogP2.58
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate with MolForge

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Related Compounds

methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate
CID 7742229
methyl 2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 4812601
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 7942994
methyl 4-(difluoromethoxy)-2-[(3,5-dimethoxybenzoyl)amino]-5-methoxybenzoate
CID 55518993
methyl 4-(difluoromethoxy)-5-methoxy-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]benzoate
CID 55520028
methyl 2-[(2,5-difluorobenzoyl)amino]-4-(difluoromethoxy)-5-methoxybenzoate
CID 55519622
N-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7478751
N-(3-chloro-4-methoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 2712877
N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8838732
N-(2-acetylphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7948525
3-methyl-4-oxo-N-(2-propan-2-ylphenyl)phthalazine-1-carboxamide
CID 2678485
methyl 2-[[3-(2-methoxyphenyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 20970753

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The IUPAC name of methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate (CID 55519315) is methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The canonical SMILES for methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is COC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
The InChIKey is WHPNQAWQKJDBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O6/c1-25-18(27)11-7-5-4-6-10(11)16(24-25)17(26)23-13-9-15(31-20(21)22)14(29-2)8-12(13)19(28)30-3/h4-9,20H,1-3H3,(H,23,26).
What are the key properties of methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate?
methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate has a molecular weight of 433.37 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 55519315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).