[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

C21H19ClN2O4 — CID 42966019

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H19ClN2O4/c1-2-3-12-24-20(26)17-7-5-4-6-16(17)19(23-24)21(27)28-13-18(25)14-8-10-15(22)11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyRWMNYCZTYNPXBV-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.89
Rot. Bonds7

About [2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 42966019) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID42966019
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H19ClN2O4/c1-2-3-12-24-20(26)17-7-5-4-6-16(17)19(23-24)21(27)28-13-18(25)14-8-10-15(22)11-9-14/h4-11H,2-3,12-13H2,1H3
InChIKeyRWMNYCZTYNPXBV-UHFFFAOYSA-N
XLogP3.89
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(4-chloroanilino)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 46795329
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2533328
2-(4-chlorophenoxy)ethyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167881
[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55378702
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42984427
3-butyl-N'-(4-chlorobenzoyl)-4-oxophthalazine-1-carbohydrazide
CID 2532386
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 42966054
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502830
[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189889

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate (CID 42966019) is [2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)OCC(=O)c2ccc(Cl)cc2)c2ccccc2c1=O.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is RWMNYCZTYNPXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-2-3-12-24-20(26)17-7-5-4-6-16(17)19(23-24)21(27)28-13-18(25)14-8-10-15(22)11-9-14/h4-11H,2-3,12-13H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 398.85 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 42966019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).