(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate

C21H20N2O5 — CID 8802715

IUPAC(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N2O5/c1-3-4-13-27-20(25)14-9-11-15(12-10-14)28-21(26)18-16-7-5-6-8-17(16)19(24)23(2)22-18/h5-12H,3-4,13H2,1-2H3
InChIKeyFXPNQXMUSLXKFR-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.11
Rot. Bonds6

About (4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate

(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 8802715) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID8802715
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCCCCOC(=O)c1ccc(OC(=O)c2nn(C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H20N2O5/c1-3-4-13-27-20(25)14-9-11-15(12-10-14)28-21(26)18-16-7-5-6-8-17(16)19(24)23(2)22-18/h5-12H,3-4,13H2,1-2H3
InChIKeyFXPNQXMUSLXKFR-UHFFFAOYSA-N
XLogP3.11
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.11
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

(4-chlorophenyl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2667172
[4-(4-methylphenyl)phenyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18266754
naphthalen-2-yl 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634017
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
2-(diethylamino)ethyl 4-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 2087793
diethyl-methyl-[2-(3-methyl-4-oxophthalazine-1-carbonyl)oxyethyl]azanium iodide
CID 18528195
(6-bromonaphthalen-2-yl) 3-methyl-4-oxophthalazine-1-carboxylate
CID 2634118
(4-propanoylphenyl) 3-(2-methylpropyl)-4-oxophthalazine-1-carboxylate
CID 7688803
3-phenoxypropyl 4-oxo-3-pentylphthalazine-1-carboxylate
CID 55568775
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486684
(4-propanoylphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 7688808
(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 9097297

Frequently Asked Questions

What is the IUPAC name of (4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate (CID 8802715) is (4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate is CCCCOC(=O)c1ccc(OC(=O)c2nn(C)c(=O)c3ccccc23)cc1.
What is the InChIKey of (4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is FXPNQXMUSLXKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-3-4-13-27-20(25)14-9-11-15(12-10-14)28-21(26)18-16-7-5-6-8-17(16)19(24)23(2)22-18/h5-12H,3-4,13H2,1-2H3.
What are the key properties of (4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate?
(4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxycarbonylphenyl) 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 8802715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).