phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate

C23H24N2O4 — CID 3922518

IUPACphenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H24N2O4/c1-2-3-4-10-15-25-22(27)19-14-9-8-13-18(19)21(24-25)23(28)29-16-20(26)17-11-6-5-7-12-17/h5-9,11-14H,2-4,10,15-16H2,1H3
InChIKeyROUNHJBYHJRKDA-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.02
Rot. Bonds9

About phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate

phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 3922518) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Namephenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID3922518
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namephenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C23H24N2O4/c1-2-3-4-10-15-25-22(27)19-14-9-8-13-18(19)21(24-25)23(28)29-16-20(26)17-11-6-5-7-12-17/h5-9,11-14H,2-4,10,15-16H2,1H3
InChIKeyROUNHJBYHJRKDA-UHFFFAOYSA-N
XLogP4.02
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55378702
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2533328
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502830
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42984427
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[2-oxo-2-(2-phenylethylamino)ethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502900
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
[2-(3-acetylanilino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502867
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
[2-oxo-2-(4-propylphenyl)ethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7189889

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate (CID 3922518) is phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)OCC(=O)c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is ROUNHJBYHJRKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-2-3-4-10-15-25-22(27)19-14-9-8-13-18(19)21(24-25)23(28)29-16-20(26)17-11-6-5-7-12-17/h5-9,11-14H,2-4,10,15-16H2,1H3.
What are the key properties of phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate?
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 3922518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).