2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid

C51H44N2O9 — CID 70388708

IUPAC2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.Cc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(C)c1C(=O)O
InChIInChI=1S/C26H23NO4.C25H21NO5/c1-17-12-23(13-18(2)25(17)26(28)29)30-15-19-6-5-8-22(14-19)31-16-21-11-10-20-7-3-4-9-24(20)27-21;1-29-23-12-10-19(25(27)28)14-24(23)31-15-17-5-4-7-21(13-17)30-16-20-11-9-18-6-2-3-8-22(18)26-20/h3-14H,15-16H2,1-2H3,(H,28,29);2-14H,15-16H2,1H3,(H,27,28)
InChIKeyOIWDQAHOWDVZGF-UHFFFAOYSA-N
MW828.92 g/mol
LogP10.81
Rot. Bonds15

About 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid

2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid (PubChem CID 70388708) has the molecular formula C51H44N2O9 and a molecular weight of 828.92 g/mol. Its IUPAC name is 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
PubChem CID70388708
Molecular FormulaC51H44N2O9
Molecular Weight828.92 g/mol
Exact Mass828.30
IUPAC Name2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.Cc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(C)c1C(=O)O
InChIInChI=1S/C26H23NO4.C25H21NO5/c1-17-12-23(13-18(2)25(17)26(28)29)30-15-19-6-5-8-22(14-19)31-16-21-11-10-20-7-3-4-9-24(20)27-21;1-29-23-12-10-19(25(27)28)14-24(23)31-15-17-5-4-7-21(13-17)30-16-20-11-9-18-6-2-3-8-22(18)26-20/h3-14H,15-16H2,1-2H3,(H,28,29);2-14H,15-16H2,1H3,(H,27,28)
InChIKeyOIWDQAHOWDVZGF-UHFFFAOYSA-N
XLogP10.81
TPSA146.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.92
LogP ≤ 510.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The IUPAC name of 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid (CID 70388708) is 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The canonical SMILES for 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid is COc1ccc(C(=O)O)cc1OCc1cccc(OCc2ccc3ccccc3n2)c1.Cc1cc(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The InChIKey is OIWDQAHOWDVZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4.C25H21NO5/c1-17-12-23(13-18(2)25(17)26(28)29)30-15-19-6-5-8-22(14-19)31-16-21-11-10-20-7-3-4-9-24(20)27-21;1-29-23-12-10-19(25(27)28)14-24(23)31-15-17-5-4-7-21(13-17)30-16-20-11-9-18-6-2-3-8-22(18)26-20/h3-14H,15-16H2,1-2H3,(H,28,29);2-14H,15-16H2,1H3,(H,27,28).
What are the key properties of 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid has a molecular weight of 828.92 g/mol, XLogP of 10.81, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid;4-methoxy-3-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid is sourced from PubChem (CID 70388708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).