2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid

C50H42N2O9 — CID 70096628

IUPAC2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCOc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)ccc1C(=O)O.Cc1cc(OCc2cccc(C(=O)O)c2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C25H21NO5.C25H21NO4/c1-29-24-13-17(9-12-22(24)25(27)28)15-30-20-6-4-7-21(14-20)31-16-19-11-10-18-5-2-3-8-23(18)26-19;1-17-11-22(29-15-18-5-4-7-20(13-18)25(27)28)14-23(12-17)30-16-21-10-9-19-6-2-3-8-24(19)26-21/h2-14H,15-16H2,1H3,(H,27,28);2-14H,15-16H2,1H3,(H,27,28)
InChIKeyJCGJCVHAVKLBRP-UHFFFAOYSA-N
MW814.89 g/mol
LogP10.50
Rot. Bonds15

About 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid

2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (PubChem CID 70096628) has the molecular formula C50H42N2O9 and a molecular weight of 814.89 g/mol. Its IUPAC name is 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
PubChem CID70096628
Molecular FormulaC50H42N2O9
Molecular Weight814.89 g/mol
Exact Mass814.29
IUPAC Name2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCOc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)ccc1C(=O)O.Cc1cc(OCc2cccc(C(=O)O)c2)cc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C25H21NO5.C25H21NO4/c1-29-24-13-17(9-12-22(24)25(27)28)15-30-20-6-4-7-21(14-20)31-16-19-11-10-18-5-2-3-8-23(18)26-19;1-17-11-22(29-15-18-5-4-7-20(13-18)25(27)28)14-23(12-17)30-16-21-10-9-19-6-2-3-8-24(19)26-21/h2-14H,15-16H2,1H3,(H,27,28);2-14H,15-16H2,1H3,(H,27,28)
InChIKeyJCGJCVHAVKLBRP-UHFFFAOYSA-N
XLogP10.50
TPSA146.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.89
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (CID 70096628) is 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is COc1cc(COc2cccc(OCc3ccc4ccccc4n3)c2)ccc1C(=O)O.Cc1cc(OCc2cccc(C(=O)O)c2)cc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The InChIKey is JCGJCVHAVKLBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5.C25H21NO4/c1-29-24-13-17(9-12-22(24)25(27)28)15-30-20-6-4-7-21(14-20)31-16-19-11-10-18-5-2-3-8-23(18)26-19;1-17-11-22(29-15-18-5-4-7-20(13-18)25(27)28)14-23(12-17)30-16-21-10-9-19-6-2-3-8-24(19)26-21/h2-14H,15-16H2,1H3,(H,27,28);2-14H,15-16H2,1H3,(H,27,28).
What are the key properties of 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 814.89 g/mol, XLogP of 10.50, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[3-methyl-5-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 70096628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).