bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol

C31H30N2O5 — CID 172818864

IUPACbis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol
SMILESCc1cc(C)c(O)c(C)c1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1
InChIInChI=1S/2C11H9NO2.C9H12O/c2*1-7-5-6-8-3-2-4-9(11(13)14)10(8)12-7;1-6-4-7(2)9(10)8(3)5-6/h2*2-6H,1H3,(H,13,14);4-5,10H,1-3H3
InChIKeyTYIDDSOIRCZJNR-UHFFFAOYSA-N
MW510.59 g/mol
LogP6.80
Rot. Bonds2

About bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol

bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol (PubChem CID 172818864) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol.

Molecular Properties

Compound Namebis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol
PubChem CID172818864
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Namebis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol
SMILESCc1cc(C)c(O)c(C)c1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1
InChIInChI=1S/2C11H9NO2.C9H12O/c2*1-7-5-6-8-3-2-4-9(11(13)14)10(8)12-7;1-6-4-7(2)9(10)8(3)5-6/h2*2-6H,1H3,(H,13,14);4-5,10H,1-3H3
InChIKeyTYIDDSOIRCZJNR-UHFFFAOYSA-N
XLogP6.80
TPSA120.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bis(2-methylquinolin-8-ol);naphthalene-1-carboxylic acid
CID 175208993
CID 87849940
CID 87849940
gallium;hexakis(2-methylquinoline-8-carboxylic acid);tris(naphthalen-1-olate)
CID 173278662
2-[(2-methylquinolin-8-yl)amino]benzoic acid
CID 63538689
2,9-dimethyl-1,10-phenanthroline-5-carboxylic acid
CID 619875
N-(2,6-dimethylphenyl)-2-methylquinoline-8-carboxamide
CID 130298179
CID 66916636
CID 66916636
CID 6371660
CID 6371660
quinoline-2,8-dicarboxylic acid
CID 19033995
8-amino-2-methylquinoline-7-carboxylic acid
CID 62953271
2,4,6-trimethyl-N-(2-methylquinolin-8-yl)-N-propylbenzamide
CID 163213830
tetraaluminum;hexakis(2-methylquinolin-8-ol);tris(oxygen(2-))
CID 173129908

Frequently Asked Questions

What is the IUPAC name of bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol?
The IUPAC name of bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol (CID 172818864) is bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol.
What is the SMILES notation for bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol?
The canonical SMILES for bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol is Cc1cc(C)c(O)c(C)c1.Cc1ccc2cccc(C(=O)O)c2n1.Cc1ccc2cccc(C(=O)O)c2n1.
What is the InChIKey of bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol?
The InChIKey is TYIDDSOIRCZJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9NO2.C9H12O/c2*1-7-5-6-8-3-2-4-9(11(13)14)10(8)12-7;1-6-4-7(2)9(10)8(3)5-6/h2*2-6H,1H3,(H,13,14);4-5,10H,1-3H3.
What are the key properties of bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol?
bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol has a molecular weight of 510.59 g/mol, XLogP of 6.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylquinoline-8-carboxylic acid);2,4,6-trimethylphenol is sourced from PubChem (CID 172818864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).