[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

C18H13Cl2N3O4 — CID 8024100

IUPAC[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H13Cl2N3O4/c1-9(16(24)21-13-8-4-7-12(19)14(13)20)27-18(26)15-10-5-2-3-6-11(10)17(25)23-22-15/h2-9H,1H3,(H,21,24)(H,23,25)/t9-/m0/s1
InChIKeyIVMUVJHGMITKPE-VIFPVBQESA-N
MW406.23 g/mol
LogP3.41
Rot. Bonds4

About [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate

[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8024100) has the molecular formula C18H13Cl2N3O4 and a molecular weight of 406.23 g/mol. Its IUPAC name is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8024100
Molecular FormulaC18H13Cl2N3O4
Molecular Weight406.23 g/mol
Exact Mass405.03
IUPAC Name[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C18H13Cl2N3O4/c1-9(16(24)21-13-8-4-7-12(19)14(13)20)27-18(26)15-10-5-2-3-6-11(10)17(25)23-22-15/h2-9H,1H3,(H,21,24)(H,23,25)/t9-/m0/s1
InChIKeyIVMUVJHGMITKPE-VIFPVBQESA-N
XLogP3.41
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024135
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7540458
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024179
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539442
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7539455
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 55417837
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024203
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 42889391
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 2630737
[(2S)-1-[[2-[(2R)-butan-2-yl]pyrazol-3-yl]amino]-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8785236
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2625888
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2415365

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8024100) is [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is IVMUVJHGMITKPE-VIFPVBQESA-N. The full InChI is InChI=1S/C18H13Cl2N3O4/c1-9(16(24)21-13-8-4-7-12(19)14(13)20)27-18(26)15-10-5-2-3-6-11(10)17(25)23-22-15/h2-9H,1H3,(H,21,24)(H,23,25)/t9-/m0/s1.
What are the key properties of [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate?
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 406.23 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8024100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).