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

C26H21NO7 — CID 10139373

IUPAC3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESO=C(O)COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H21NO7/c28-25(29)16-34-24-12-18(26(30)31)8-9-19(24)14-32-21-5-3-6-22(13-21)33-15-20-11-10-17-4-1-2-7-23(17)27-20/h1-13H,14-16H2,(H,28,29)(H,30,31)
InChIKeyLEDZXMGYWIHHRS-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.55
Rot. Bonds10

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

3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (PubChem CID 10139373) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
PubChem CID10139373
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Name3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESO=C(O)COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C26H21NO7/c28-25(29)16-34-24-12-18(26(30)31)8-9-19(24)14-32-21-5-3-6-22(13-21)33-15-20-11-10-17-4-1-2-7-23(17)27-20/h1-13H,14-16H2,(H,28,29)(H,30,31)
InChIKeyLEDZXMGYWIHHRS-UHFFFAOYSA-N
XLogP4.55
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (CID 10139373) is 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is O=C(O)COc1cc(C(=O)O)ccc1COc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The InChIKey is LEDZXMGYWIHHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7/c28-25(29)16-34-24-12-18(26(30)31)8-9-19(24)14-32-21-5-3-6-22(13-21)33-15-20-11-10-17-4-1-2-7-23(17)27-20/h1-13H,14-16H2,(H,28,29)(H,30,31).
What are the key properties of 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 459.45 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 10139373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).