(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate

C20H20N2O4 — CID 4796370

IUPAC(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)Oc2ccccc2OC)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O4/c1-3-4-13-22-19(23)15-10-6-5-9-14(15)18(21-22)20(24)26-17-12-8-7-11-16(17)25-2/h5-12H,3-4,13H2,1-2H3
InChIKeyMVUHMCFQIRGQRP-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.42
Rot. Bonds6

About (2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate

(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate (PubChem CID 4796370) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
PubChem CID4796370
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
SMILESCCCCn1nc(C(=O)Oc2ccccc2OC)c2ccccc2c1=O
InChIInChI=1S/C20H20N2O4/c1-3-4-13-22-19(23)15-10-6-5-9-14(15)18(21-22)20(24)26-17-12-8-7-11-16(17)25-2/h5-12H,3-4,13H2,1-2H3
InChIKeyMVUHMCFQIRGQRP-UHFFFAOYSA-N
XLogP3.42
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.42
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

(3,4-dimethylphenyl) 3-butyl-4-oxophthalazine-1-carboxylate
CID 9097297
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2533328
(4-chlorophenyl) 4-oxo-3-pentylphthalazine-1-carboxylate
CID 7900858
N'-(2-methoxybenzoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 26889959
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 6915497
[2-(dimethylamino)-2-oxoethyl] 3-butyl-4-oxophthalazine-1-carboxylate
CID 7167894
(2-methoxyphenyl) 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 51149613
(3,4-dichlorophenyl) 3-hexyl-4-oxophthalazine-1-carboxylate
CID 7959542
3-(4-fluorophenoxy)propyl 3-butyl-4-oxophthalazine-1-carboxylate
CID 42982120
(2-ethoxyphenyl) 3-benzyl-4-oxophthalazine-1-carboxylate
CID 55331857
N-(3,5-dimethoxyphenyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 4805820
[2-(carbamoylamino)-2-oxoethyl] 3-hexyl-4-oxophthalazine-1-carboxylate
CID 2680467

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of (2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate (CID 4796370) is (2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for (2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for (2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate is CCCCn1nc(C(=O)Oc2ccccc2OC)c2ccccc2c1=O.
What is the InChIKey of (2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate?
The InChIKey is MVUHMCFQIRGQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-4-13-22-19(23)15-10-6-5-9-14(15)18(21-22)20(24)26-17-12-8-7-11-16(17)25-2/h5-12H,3-4,13H2,1-2H3.
What are the key properties of (2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate?
(2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 3-butyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 4796370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).