1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate

C22H22N2O5 — CID 8766410

IUPAC1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)Oc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C22H22N2O5/c1-2-3-4-7-12-24-21(25)17-9-6-5-8-16(17)20(23-24)22(26)29-15-10-11-18-19(13-15)28-14-27-18/h5-6,8-11,13H,2-4,7,12,14H2,1H3
InChIKeyHNGGICYYUILBHU-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.92
Rot. Bonds7

About 1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate

1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate (PubChem CID 8766410) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate
PubChem CID8766410
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate
SMILESCCCCCCn1nc(C(=O)Oc2ccc3c(c2)OCO3)c2ccccc2c1=O
InChIInChI=1S/C22H22N2O5/c1-2-3-4-7-12-24-21(25)17-9-6-5-8-16(17)20(23-24)22(26)29-15-10-11-18-19(13-15)28-14-27-18/h5-6,8-11,13H,2-4,7,12,14H2,1H3
InChIKeyHNGGICYYUILBHU-UHFFFAOYSA-N
XLogP3.92
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7959542
(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 9097297
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502830
methyl 3-(1,3-benzodioxol-5-ylmethyl)-4-oxophthalazine-1-carboxylate
CID 95921852
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
N-(1,3-benzodioxol-5-ylmethyl)-1-hexylindazole-3-carboxamide
CID 170909402
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2603100
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55907985
phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of 1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate (CID 8766410) is 1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate is CCCCCCn1nc(C(=O)Oc2ccc3c(c2)OCO3)c2ccccc2c1=O.
What is the InChIKey of 1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate?
The InChIKey is HNGGICYYUILBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-2-3-4-7-12-24-21(25)17-9-6-5-8-16(17)20(23-24)22(26)29-15-10-11-18-19(13-15)28-14-27-18/h5-6,8-11,13H,2-4,7,12,14H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate?
1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 3-hexyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8766410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).