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

C51H44N2O8 — CID 70388533

IUPAC2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCc1c(OCc2ccc3ccccc3n2)cccc1OCc1cccc(C(=O)O)c1C.Cc1cc(OCc2ccc3ccccc3n2)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C26H23NO4.C25H21NO4/c1-17-20(8-5-9-22(17)26(28)29)15-30-24-11-6-12-25(18(24)2)31-16-21-14-13-19-7-3-4-10-23(19)27-21;1-17-13-22(29-16-21-10-9-19-6-2-3-8-23(19)26-21)11-12-24(17)30-15-18-5-4-7-20(14-18)25(27)28/h3-14H,15-16H2,1-2H3,(H,28,29);2-14H,15-16H2,1H3,(H,27,28)
InChIKeySGMCBHWXBZHNOD-UHFFFAOYSA-N
MW812.92 g/mol
LogP11.11
Rot. Bonds14

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

2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (PubChem CID 70388533) has the molecular formula C51H44N2O8 and a molecular weight of 812.92 g/mol. Its IUPAC name is 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
PubChem CID70388533
Molecular FormulaC51H44N2O8
Molecular Weight812.92 g/mol
Exact Mass812.31
IUPAC Name2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCc1c(OCc2ccc3ccccc3n2)cccc1OCc1cccc(C(=O)O)c1C.Cc1cc(OCc2ccc3ccccc3n2)ccc1OCc1cccc(C(=O)O)c1
InChIInChI=1S/C26H23NO4.C25H21NO4/c1-17-20(8-5-9-22(17)26(28)29)15-30-24-11-6-12-25(18(24)2)31-16-21-14-13-19-7-3-4-10-23(19)27-21;1-17-13-22(29-16-21-10-9-19-6-2-3-8-23(19)26-21)11-12-24(17)30-15-18-5-4-7-20(14-18)25(27)28/h3-14H,15-16H2,1-2H3,(H,28,29);2-14H,15-16H2,1H3,(H,27,28)
InChIKeySGMCBHWXBZHNOD-UHFFFAOYSA-N
XLogP11.11
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.92
LogP ≤ 511.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 141533890
CID 141533890
CID 9804436
CID 9804436
CID 9847235
CID 9847235
CID 9935613
CID 9935613
CID 9952064
CID 9952064
CID 10156907
CID 10156907
CID 10574284
CID 10574284
CID 10597634
CID 10597634
CID 10765514
CID 10765514
CID 10836133
CID 10836133
CID 11796528
CID 11796528
CID 44352148
CID 44352148

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (CID 70388533) is 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is Cc1c(OCc2ccc3ccccc3n2)cccc1OCc1cccc(C(=O)O)c1C.Cc1cc(OCc2ccc3ccccc3n2)ccc1OCc1cccc(C(=O)O)c1.
What is the InChIKey of 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The InChIKey is SGMCBHWXBZHNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO4.C25H21NO4/c1-17-20(8-5-9-22(17)26(28)29)15-30-24-11-6-12-25(18(24)2)31-16-21-14-13-19-7-3-4-10-23(19)27-21;1-17-13-22(29-16-21-10-9-19-6-2-3-8-23(19)26-21)11-12-24(17)30-15-18-5-4-7-20(14-18)25(27)28/h3-14H,15-16H2,1-2H3,(H,28,29);2-14H,15-16H2,1H3,(H,27,28).
What are the key properties of 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 812.92 g/mol, XLogP of 11.11, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[2-methyl-3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid;3-[[2-methyl-4-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 70388533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).