[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C18H13Cl2N3O4 — CID 4855769

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C18H13Cl2N3O4/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(19)8-13(14)20/h2-8H,9H2,1H3,(H,21,24)
InChIKeyJDRJMHDYIJJQQG-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.04
Rot. Bonds4

About [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 4855769) has the molecular formula C18H13Cl2N3O4 and a molecular weight of 406.23 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID4855769
Molecular FormulaC18H13Cl2N3O4
Molecular Weight406.23 g/mol
Exact Mass405.03
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2c1=O
InChIInChI=1S/C18H13Cl2N3O4/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(19)8-13(14)20/h2-8H,9H2,1H3,(H,21,24)
InChIKeyJDRJMHDYIJJQQG-UHFFFAOYSA-N
XLogP3.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 4855769) is [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2ccc(Cl)cc2Cl)c2ccccc2c1=O.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is JDRJMHDYIJJQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O4/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(19)8-13(14)20/h2-8H,9H2,1H3,(H,21,24).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 406.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4855769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).