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

C19H15Cl2N3O5 — CID 3577551

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(CCO)c(=O)c2ccccc12)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2N3O5/c20-14-6-5-11(9-15(14)21)22-16(26)10-29-19(28)17-12-3-1-2-4-13(12)18(27)24(23-17)7-8-25/h1-6,9,25H,7-8,10H2,(H,22,26)
InChIKeyIGJXJHGBALACKI-UHFFFAOYSA-N
MW436.25 g/mol
LogP2.49
Rot. Bonds6

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

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (PubChem CID 3577551) has the molecular formula C19H15Cl2N3O5 and a molecular weight of 436.25 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
PubChem CID3577551
Molecular FormulaC19H15Cl2N3O5
Molecular Weight436.25 g/mol
Exact Mass435.04
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate
SMILESO=C(COC(=O)c1nn(CCO)c(=O)c2ccccc12)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2N3O5/c20-14-6-5-11(9-15(14)21)22-16(26)10-29-19(28)17-12-3-1-2-4-13(12)18(27)24(23-17)7-8-25/h1-6,9,25H,7-8,10H2,(H,22,26)
InChIKeyIGJXJHGBALACKI-UHFFFAOYSA-N
XLogP2.49
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate (CID 3577551) is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is O=C(COC(=O)c1nn(CCO)c(=O)c2ccccc12)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is IGJXJHGBALACKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O5/c20-14-6-5-11(9-15(14)21)22-16(26)10-29-19(28)17-12-3-1-2-4-13(12)18(27)24(23-17)7-8-25/h1-6,9,25H,7-8,10H2,(H,22,26).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 436.25 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-(2-hydroxyethyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 3577551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).