2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate

C28H27ClFN3O5 — CID 110187169

IUPAC2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](CCc1ccc(Cl)cc1)CCn1nc(Cc2ccc(F)cc2)c2ccccc2c1=O.O=C([O-])C(=O)O
InChIInChI=1S/C26H25ClFN3O.C2H2O4/c1-30(15-14-19-6-10-21(27)11-7-19)16-17-31-26(32)24-5-3-2-4-23(24)25(29-31)18-20-8-12-22(28)13-9-20;3-1(4)2(5)6/h2-13H,14-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyXDGUIFZDDFOBTN-UHFFFAOYSA-N
MW539.99 g/mol
LogP1.36
Rot. Bonds8

About 2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate

2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate (PubChem CID 110187169) has the molecular formula C28H27ClFN3O5 and a molecular weight of 539.99 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate
PubChem CID110187169
Molecular FormulaC28H27ClFN3O5
Molecular Weight539.99 g/mol
Exact Mass539.16
IUPAC Name2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate
SMILESC[NH+](CCc1ccc(Cl)cc1)CCn1nc(Cc2ccc(F)cc2)c2ccccc2c1=O.O=C([O-])C(=O)O
InChIInChI=1S/C26H25ClFN3O.C2H2O4/c1-30(15-14-19-6-10-21(27)11-7-19)16-17-31-26(32)24-5-3-2-4-23(24)25(29-31)18-20-8-12-22(28)13-9-20;3-1(4)2(5)6/h2-13H,14-18H2,1H3;(H,3,4)(H,5,6)
InChIKeyXDGUIFZDDFOBTN-UHFFFAOYSA-N
XLogP1.36
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.99
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]butyl-methylamino]acetic acid
CID 70868140
4-[(4-chlorophenyl)methyl]-2-[(2-fluorophenyl)methyl]phthalazin-1-one
CID 166444012
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-chlorophenyl)methyl]-2-(2,4-difluorophenyl)phthalazin-1-one
CID 110192765
4-[(4-chlorophenyl)methyl]-2-[[(2S)-1-[4-(4-hydroxyphenyl)butyl]pyrrolidin-2-yl]methyl]phthalazin-1-one
CID 67548540
4-[(4-chlorophenyl)methyl]-2-[(1-methylpyrrolidin-3-yl)methyl]phthalazin-1-one
CID 52937119
4-benzyl-2-ethylphthalazin-1-one
CID 18336950
(2S)-2-tert-butyl-2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidine-1-carboxylic acid
CID 67405768
benzyl-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]carbamic acid
CID 21262536
2-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]-N-propan-2-ylideneacetamide
CID 89263740
3-[2-[[4-[(4-chlorophenyl)methyl]-1-oxophthalazin-2-yl]methyl]pyrrolidin-1-yl]propanamide
CID 74373504
4-benzyl-2-[2-(diethylamino)ethyl]phthalazin-1-one
CID 3529139

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate?
The IUPAC name of 2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate (CID 110187169) is 2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate?
The canonical SMILES for 2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate is C[NH+](CCc1ccc(Cl)cc1)CCn1nc(Cc2ccc(F)cc2)c2ccccc2c1=O.O=C([O-])C(=O)O.
What is the InChIKey of 2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate?
The InChIKey is XDGUIFZDDFOBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O.C2H2O4/c1-30(15-14-19-6-10-21(27)11-7-19)16-17-31-26(32)24-5-3-2-4-23(24)25(29-31)18-20-8-12-22(28)13-9-20;3-1(4)2(5)6/h2-13H,14-18H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate?
2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate has a molecular weight of 539.99 g/mol, XLogP of 1.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl-[2-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]ethyl]-methylazanium;2-hydroxy-2-oxoacetate is sourced from PubChem (CID 110187169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).