bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate

C26H25AlN2O4 — CID 20594479

IUPACbis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate
SMILESC=CCCCC(=O)O[Al](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12
InChIInChI=1S/2C10H9NO.C6H10O2.Al/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-2-3-4-5-6(7)8;/h2*2-6,12H,1H3;2H,1,3-5H2,(H,7,8);/q;;;+3/p-3
InChIKeyUMHVABDUCMNIAS-UHFFFAOYSA-K
MW456.48 g/mol
LogP5.74
Rot. Bonds9

About bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate

bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate (PubChem CID 20594479) has the molecular formula C26H25AlN2O4 and a molecular weight of 456.48 g/mol. Its IUPAC name is bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate.

Molecular Properties

Compound Namebis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate
PubChem CID20594479
Molecular FormulaC26H25AlN2O4
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Namebis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate
SMILESC=CCCCC(=O)O[Al](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12
InChIInChI=1S/2C10H9NO.C6H10O2.Al/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-2-3-4-5-6(7)8;/h2*2-6,12H,1H3;2H,1,3-5H2,(H,7,8);/q;;;+3/p-3
InChIKeyUMHVABDUCMNIAS-UHFFFAOYSA-K
XLogP5.74
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate 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 bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate?
The IUPAC name of bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate (CID 20594479) is bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate.
What is the SMILES notation for bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate?
The canonical SMILES for bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate is C=CCCCC(=O)O[Al](Oc1cccc2ccc(C)nc12)Oc1cccc2ccc(C)nc12.
What is the InChIKey of bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate?
The InChIKey is UMHVABDUCMNIAS-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H9NO.C6H10O2.Al/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;1-2-3-4-5-6(7)8;/h2*2-6,12H,1H3;2H,1,3-5H2,(H,7,8);/q;;;+3/p-3.
What are the key properties of bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate?
bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate has a molecular weight of 456.48 g/mol, XLogP of 5.74, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate is sourced from PubChem (CID 20594479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).