[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C23H23F2N3O5 — CID 46607540

IUPAC[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H23F2N3O5/c1-14(2)28-21(30)18-6-4-3-5-17(18)20(27-28)22(31)32-13-19(29)26-12-11-15-7-9-16(10-8-15)33-23(24)25/h3-10,14,23H,11-13H2,1-2H3,(H,26,29)
InChIKeyOWBUVRKEESVTJL-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.09
Rot. Bonds9

About [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 46607540) has the molecular formula C23H23F2N3O5 and a molecular weight of 459.45 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID46607540
Molecular FormulaC23H23F2N3O5
Molecular Weight459.45 g/mol
Exact Mass459.16
IUPAC Name[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)c2ccccc2c1=O
InChIInChI=1S/C23H23F2N3O5/c1-14(2)28-21(30)18-6-4-3-5-17(18)20(27-28)22(31)32-13-19(29)26-12-11-15-7-9-16(10-8-15)33-23(24)25/h3-10,14,23H,11-13H2,1-2H3,(H,26,29)
InChIKeyOWBUVRKEESVTJL-UHFFFAOYSA-N
XLogP3.09
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55400241
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55384607
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55420111
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534802
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3634669
N-[[3-(difluoromethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 49337556
[2-(4-hydroxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46648248
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 46795320
(3,3-dimethyl-2-oxobutyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 3641135
[2-(3-methoxyanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 2534747
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18201559
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55357347

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 46607540) is [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCC(=O)NCCc2ccc(OC(F)F)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is OWBUVRKEESVTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O5/c1-14(2)28-21(30)18-6-4-3-5-17(18)20(27-28)22(31)32-13-19(29)26-12-11-15-7-9-16(10-8-15)33-23(24)25/h3-10,14,23H,11-13H2,1-2H3,(H,26,29).
What are the key properties of [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 459.45 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 46607540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).