2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

C19H26N2O4 — CID 87044428

IUPAC2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)CCOCCOC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H26N2O4/c1-13(2)9-10-24-11-12-25-19(23)17-15-7-5-6-8-16(15)18(22)21(20-17)14(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyQBEILIKTDWYXJL-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.20
Rot. Bonds8

About 2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate

2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (PubChem CID 87044428) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.

Molecular Properties

Compound Name2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
PubChem CID87044428
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
SMILESCC(C)CCOCCOC(=O)c1nn(C(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H26N2O4/c1-13(2)9-10-24-11-12-25-19(23)17-15-7-5-6-8-16(15)18(22)21(20-17)14(3)4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyQBEILIKTDWYXJL-UHFFFAOYSA-N
XLogP3.20
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The IUPAC name of 2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate (CID 87044428) is 2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate.
What is the SMILES notation for 2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The canonical SMILES for 2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is CC(C)CCOCCOC(=O)c1nn(C(C)C)c(=O)c2ccccc12.
What is the InChIKey of 2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
The InChIKey is QBEILIKTDWYXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13(2)9-10-24-11-12-25-19(23)17-15-7-5-6-8-16(15)18(22)21(20-17)14(3)4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of 2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate?
2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxy)ethyl 4-oxo-3-propan-2-ylphthalazine-1-carboxylate is sourced from PubChem (CID 87044428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).