(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

C22H22N2O4 — CID 7688803

IUPAC(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCCC(=O)c1ccc(OC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H22N2O4/c1-4-19(25)15-9-11-16(12-10-15)28-22(27)20-17-7-5-6-8-18(17)21(26)24(23-20)13-14(2)3/h5-12,14H,4,13H2,1-3H3
InChIKeyXMRHQYCKKGGOQQ-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.86
Rot. Bonds6

About (4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate

(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (PubChem CID 7688803) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
PubChem CID7688803
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
SMILESCCC(=O)c1ccc(OC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H22N2O4/c1-4-19(25)15-9-11-16(12-10-15)28-22(27)20-17-7-5-6-8-18(17)21(26)24(23-20)13-14(2)3/h5-12,14H,4,13H2,1-3H3
InChIKeyXMRHQYCKKGGOQQ-UHFFFAOYSA-N
XLogP3.86
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7688808
(4-cyanophenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 4815697
3,3-dimethylbutyl 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 78850673
ethyl 4-[[3-(2-methylpropyl)-4-oxophthalazine-1-carbonyl]amino]benzoate
CID 7926438
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
N-(4-ethoxyphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 4815668
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 8802715
3-(2-methylpropyl)-4-oxo-N-[(4-propoxyphenyl)methyl]phthalazine-1-carboxamide
CID 52654082
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7270769
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946851
[2-(butylcarbamoylamino)-2-oxoethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 8946697
[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl] 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 55325221

Frequently Asked Questions

What is the IUPAC name of (4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The IUPAC name of (4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate (CID 7688803) is (4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is CCC(=O)c1ccc(OC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
The InChIKey is XMRHQYCKKGGOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-19(25)15-9-11-16(12-10-15)28-22(27)20-17-7-5-6-8-18(17)21(26)24(23-20)13-14(2)3/h5-12,14H,4,13H2,1-3H3.
What are the key properties of (4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate?
(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7688803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).