[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C19H15Cl2N3O5 — CID 2415365

IUPAC[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESC[C@@H](OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H15Cl2N3O5/c1-10(17(26)22-14-8-4-7-13(20)16(14)21)29-15(25)9-24-19(28)12-6-3-2-5-11(12)18(27)23-24/h2-8,10H,9H2,1H3,(H,22,26)(H,23,27)/t10-/m1/s1
InChIKeyVPZQBOVFMRBWOM-SNVBAGLBSA-N
MW436.25 g/mol
LogP2.57
Rot. Bonds5

About [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 2415365) has the molecular formula C19H15Cl2N3O5 and a molecular weight of 436.25 g/mol. Its IUPAC name is [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID2415365
Molecular FormulaC19H15Cl2N3O5
Molecular Weight436.25 g/mol
Exact Mass435.04
IUPAC Name[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESC[C@@H](OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C19H15Cl2N3O5/c1-10(17(26)22-14-8-4-7-13(20)16(14)21)29-15(25)9-24-19(28)12-6-3-2-5-11(12)18(27)23-24/h2-8,10H,9H2,1H3,(H,22,26)(H,23,27)/t10-/m1/s1
InChIKeyVPZQBOVFMRBWOM-SNVBAGLBSA-N
XLogP2.57
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24687824
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165095
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165096
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 46810427
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225974
N-(2,3-dichlorophenyl)-3-(1,4-dioxo-3H-phthalazin-2-yl)propanamide
CID 51195189
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685957
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024100
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 51473993
N-(3-chloro-2-fluorophenyl)-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 9146070
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 55419563
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(3,5-dimethylpyrazol-1-yl)acetate
CID 55449776

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 2415365) is [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is C[C@@H](OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is VPZQBOVFMRBWOM-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H15Cl2N3O5/c1-10(17(26)22-14-8-4-7-13(20)16(14)21)29-15(25)9-24-19(28)12-6-3-2-5-11(12)18(27)23-24/h2-8,10H,9H2,1H3,(H,22,26)(H,23,27)/t10-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 436.25 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 2415365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).