[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C19H15F2N3O5 — CID 2397959

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c2ccccc2c1=O
InChIInChI=1S/C19H15F2N3O5/c1-24-17(26)12-7-3-2-6-11(12)16(23-24)18(27)28-10-15(25)22-13-8-4-5-9-14(13)29-19(20)21/h2-9,19H,10H2,1H3,(H,22,25)
InChIKeyYACHWKGPUCGNAO-UHFFFAOYSA-N
MW403.34 g/mol
LogP2.33
Rot. Bonds6

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2397959) has the molecular formula C19H15F2N3O5 and a molecular weight of 403.34 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2397959
Molecular FormulaC19H15F2N3O5
Molecular Weight403.34 g/mol
Exact Mass403.10
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c2ccccc2c1=O
InChIInChI=1S/C19H15F2N3O5/c1-24-17(26)12-7-3-2-6-11(12)16(23-24)18(27)28-10-15(25)22-13-8-4-5-9-14(13)29-19(20)21/h2-9,19H,10H2,1H3,(H,22,25)
InChIKeyYACHWKGPUCGNAO-UHFFFAOYSA-N
XLogP2.33
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2397959) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c2ccccc2c1=O.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is YACHWKGPUCGNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O5/c1-24-17(26)12-7-3-2-6-11(12)16(23-24)18(27)28-10-15(25)22-13-8-4-5-9-14(13)29-19(20)21/h2-9,19H,10H2,1H3,(H,22,25).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 403.34 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2397959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).