[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

C24H26N2O6 — CID 2533328

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C24H26N2O6/c1-4-5-8-13-26-23(28)18-10-7-6-9-17(18)22(25-26)24(29)32-15-19(27)16-11-12-20(30-2)21(14-16)31-3/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3
InChIKeySRYIRZXBCQCTLI-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.64
Rot. Bonds10

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (PubChem CID 2533328) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
PubChem CID2533328
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
SMILESCCCCCn1nc(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)c2ccccc2c1=O
InChIInChI=1S/C24H26N2O6/c1-4-5-8-13-26-23(28)18-10-7-6-9-17(18)22(25-26)24(29)32-15-19(27)16-11-12-20(30-2)21(14-16)31-3/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3
InChIKeySRYIRZXBCQCTLI-UHFFFAOYSA-N
XLogP3.64
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

phenacyl 3-hexyl-4-oxophthalazine-1-carboxylate
CID 3922518
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 46814496
[2-(4-chlorophenyl)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42966019
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 16502830
[2-(4-benzamidophenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55378702
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 42984427
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 4796370
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467
[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
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 16543603

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate (CID 2533328) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is CCCCCn1nc(C(=O)OCC(=O)c2ccc(OC)c(OC)c2)c2ccccc2c1=O.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
The InChIKey is SRYIRZXBCQCTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-4-5-8-13-26-23(28)18-10-7-6-9-17(18)22(25-26)24(29)32-15-19(27)16-11-12-20(30-2)21(14-16)31-3/h6-7,9-12,14H,4-5,8,13,15H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate is sourced from PubChem (CID 2533328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).