[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

C23H14F3N3O4 — CID 5040369

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C23H14F3N3O4/c24-16-10-11-17(20(26)19(16)25)27-18(30)12-33-23(32)21-14-8-4-5-9-15(14)22(31)29(28-21)13-6-2-1-3-7-13/h1-11H,12H2,(H,27,30)
InChIKeyILMMEJQXCNUTTD-UHFFFAOYSA-N
MW453.38 g/mol
LogP3.60
Rot. Bonds5

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 5040369) has the molecular formula C23H14F3N3O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID5040369
Molecular FormulaC23H14F3N3O4
Molecular Weight453.38 g/mol
Exact Mass453.09
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C23H14F3N3O4/c24-16-10-11-17(20(26)19(16)25)27-18(30)12-33-23(32)21-14-8-4-5-9-15(14)22(31)29(28-21)13-6-2-1-3-7-13/h1-11H,12H2,(H,27,30)
InChIKeyILMMEJQXCNUTTD-UHFFFAOYSA-N
XLogP3.60
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3316736
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 55398318
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42964720
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[2-(2-methoxyethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588323
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588400
[2-(diethylamino)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2588325
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189884
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829582
[2-(3-acetamido-4-methylsulfanylphenyl)-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 27207455

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 5040369) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is O=C(COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is ILMMEJQXCNUTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N3O4/c24-16-10-11-17(20(26)19(16)25)27-18(30)12-33-23(32)21-14-8-4-5-9-15(14)22(31)29(28-21)13-6-2-1-3-7-13/h1-11H,12H2,(H,27,30).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 453.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 5040369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).