[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C20H17ClFN3O4 — CID 2104243

IUPAC[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c2ccccc2c1=O
InChIInChI=1S/C20H17ClFN3O4/c1-11(2)25-19(27)14-6-4-3-5-13(14)18(24-25)20(28)29-10-17(26)23-16-8-7-12(21)9-15(16)22/h3-9,11H,10H2,1-2H3,(H,23,26)
InChIKeyQLLXOXLLBWPINE-UHFFFAOYSA-N
MW417.82 g/mol
LogP3.57
Rot. Bonds5

About [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 2104243) has the molecular formula C20H17ClFN3O4 and a molecular weight of 417.82 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID2104243
Molecular FormulaC20H17ClFN3O4
Molecular Weight417.82 g/mol
Exact Mass417.09
IUPAC Name[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)n1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c2ccccc2c1=O
InChIInChI=1S/C20H17ClFN3O4/c1-11(2)25-19(27)14-6-4-3-5-13(14)18(24-25)20(28)29-10-17(26)23-16-8-7-12(21)9-15(16)22/h3-9,11H,10H2,1-2H3,(H,23,26)
InChIKeyQLLXOXLLBWPINE-UHFFFAOYSA-N
XLogP3.57
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 2104243) is [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)n1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2F)c2ccccc2c1=O.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is QLLXOXLLBWPINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O4/c1-11(2)25-19(27)14-6-4-3-5-13(14)18(24-25)20(28)29-10-17(26)23-16-8-7-12(21)9-15(16)22/h3-9,11H,10H2,1-2H3,(H,23,26).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 417.82 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 2104243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).