4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C22H26N2O4 — CID 123248597

IUPAC4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2ccc(C)nn2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H26N2O4/c1-7-14-9-10-15(27-17-11-8-13(2)23-24-17)12-16(14)18-19(25)21(3,4)28-22(5,6)20(18)26/h8-12,18H,7H2,1-6H3
InChIKeyMQHDPHQOJQWRMW-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.95
Rot. Bonds4

About 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 123248597) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID123248597
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2ccc(C)nn2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C22H26N2O4/c1-7-14-9-10-15(27-17-11-8-13(2)23-24-17)12-16(14)18-19(25)21(3,4)28-22(5,6)20(18)26/h8-12,18H,7H2,1-6H3
InChIKeyMQHDPHQOJQWRMW-UHFFFAOYSA-N
XLogP3.95
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 123248597) is 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2ccc(C)nn2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is MQHDPHQOJQWRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-7-14-9-10-15(27-17-11-8-13(2)23-24-17)12-16(14)18-19(25)21(3,4)28-22(5,6)20(18)26/h8-12,18H,7H2,1-6H3.
What are the key properties of 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 382.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-5-(6-methylpyridazin-3-yl)oxyphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 123248597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).