[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C18H13ClFN3O4 — CID 2486515

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C18H13ClFN3O4/c1-23-17(25)12-5-3-2-4-11(12)16(22-23)18(26)27-9-15(24)21-14-7-6-10(20)8-13(14)19/h2-8H,9H2,1H3,(H,21,24)
InChIKeyLUIUINUEXAVVCA-UHFFFAOYSA-N
MW389.77 g/mol
LogP2.52
Rot. Bonds4

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 2486515) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID2486515
Molecular FormulaC18H13ClFN3O4
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C18H13ClFN3O4/c1-23-17(25)12-5-3-2-4-11(12)16(22-23)18(26)27-9-15(24)21-14-7-6-10(20)8-13(14)19/h2-8H,9H2,1H3,(H,21,24)
InChIKeyLUIUINUEXAVVCA-UHFFFAOYSA-N
XLogP2.52
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 2486515) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2ccc(F)cc2Cl)c2ccccc2c1=O.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is LUIUINUEXAVVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c1-23-17(25)12-5-3-2-4-11(12)16(22-23)18(26)27-9-15(24)21-14-7-6-10(20)8-13(14)19/h2-8H,9H2,1H3,(H,21,24).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 389.77 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 2486515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).