bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate

C28H25GaN2O4S — CID 18346364

IUPACbis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate
SMILESCc1ccc2cccc(O[Ga](OC(=O)CCCc3cccs3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/2C10H9NO.C8H10O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;9-8(10)5-1-3-7-4-2-6-11-7;/h2*2-6,12H,1H3;2,4,6H,1,3,5H2,(H,9,10);/q;;;+3/p-3
InChIKeyRARUXWNOMMLZQK-UHFFFAOYSA-K
MW555.31 g/mol
LogP6.47
Rot. Bonds9

About bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate

bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate (PubChem CID 18346364) has the molecular formula C28H25GaN2O4S and a molecular weight of 555.31 g/mol. Its IUPAC name is bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Namebis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate
PubChem CID18346364
Molecular FormulaC28H25GaN2O4S
Molecular Weight555.31 g/mol
Exact Mass554.08
IUPAC Namebis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate
SMILESCc1ccc2cccc(O[Ga](OC(=O)CCCc3cccs3)Oc3cccc4ccc(C)nc34)c2n1
InChIInChI=1S/2C10H9NO.C8H10O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;9-8(10)5-1-3-7-4-2-6-11-7;/h2*2-6,12H,1H3;2,4,6H,1,3,5H2,(H,9,10);/q;;;+3/p-3
InChIKeyRARUXWNOMMLZQK-UHFFFAOYSA-K
XLogP6.47
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.31
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-2-carboxylate
CID 18346356
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 5-thiophen-2-ylthiophene-2-carboxylate
CID 18346357
Bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] thiophene-2,5-dicarboxylate
CID 18346358
Bis[(2-methylquinolin-8-yl)oxy]gallanyl thiophene-3-carboxylate
CID 18346359
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-2-ylacetate
CID 18346360
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 2-thiophen-3-ylacetate
CID 18346361
Bis[bis[(2-methylquinolin-8-yl)oxy]gallanyl] 2-thiophen-3-ylpropanedioate
CID 18346363
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 5-methylthiophene-2-carboxylate
CID 18346365
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 3-methylthiophene-2-carboxylate
CID 18346366
Bis[(2-methylquinolin-8-yl)oxy]alumanyl hex-5-enoate
CID 20594479
Bis[(2-methylquinolin-8-yl)oxy]gallanyl 2,2-dimethylpropanoate
CID 23534573
Bis[(2-methylquinolin-8-yl)oxy]gallanyl acetate
CID 23534576

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate?
The IUPAC name of bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate (CID 18346364) is bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate.
What is the SMILES notation for bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate?
The canonical SMILES for bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate is Cc1ccc2cccc(O[Ga](OC(=O)CCCc3cccs3)Oc3cccc4ccc(C)nc34)c2n1.
What is the InChIKey of bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate?
The InChIKey is RARUXWNOMMLZQK-UHFFFAOYSA-K. The full InChI is InChI=1S/2C10H9NO.C8H10O2S.Ga/c2*1-7-5-6-8-3-2-4-9(12)10(8)11-7;9-8(10)5-1-3-7-4-2-6-11-7;/h2*2-6,12H,1H3;2,4,6H,1,3,5H2,(H,9,10);/q;;;+3/p-3.
What are the key properties of bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate?
bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate has a molecular weight of 555.31 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylquinolin-8-yl)oxy]gallanyl 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 18346364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).