[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C18H12F2N2O5 — CID 2415389

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H12F2N2O5/c19-13-6-5-10(7-14(13)20)15(23)9-27-16(24)8-22-18(26)12-4-2-1-3-11(12)17(25)21-22/h1-7H,8-9H2,(H,21,25)
InChIKeyJBDHOARENWEZGI-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.39
Rot. Bonds5

About [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 2415389) has the molecular formula C18H12F2N2O5 and a molecular weight of 374.30 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID2415389
Molecular FormulaC18H12F2N2O5
Molecular Weight374.30 g/mol
Exact Mass374.07
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C18H12F2N2O5/c19-13-6-5-10(7-14(13)20)15(23)9-27-16(24)8-22-18(26)12-4-2-1-3-11(12)17(25)21-22/h1-7H,8-9H2,(H,21,25)
InChIKeyJBDHOARENWEZGI-UHFFFAOYSA-N
XLogP1.39
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685958
[2-(4-bromophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 18280384
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685984
[2-(2-chlorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24981949
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685957
[2-(4-fluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24981933
cyclohexyl 3-(1,4-dioxo-3H-phthalazin-2-yl)propanoate
CID 651260
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 18208836
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2078704
[2-(dibenzylamino)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2603960
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2619178
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225939

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 2415389) is [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)OCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is JBDHOARENWEZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N2O5/c19-13-6-5-10(7-14(13)20)15(23)9-27-16(24)8-22-18(26)12-4-2-1-3-11(12)17(25)21-22/h1-7H,8-9H2,(H,21,25).
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 374.30 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 2415389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).