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

C25H21NO4 — CID 22616027

IUPAC2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O
InChIInChI=1S/C25H21NO4/c1-17-19(7-4-10-23(17)25(27)28)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-2-3-11-24(18)26-20/h2-14H,15-16H2,1H3,(H,27,28)
InChIKeyNGGNAIOVVBREPS-UHFFFAOYSA-N
MW399.45 g/mol
LogP5.40
Rot. Bonds7

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

2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (PubChem CID 22616027) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
PubChem CID22616027
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid
SMILESCc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O
InChIInChI=1S/C25H21NO4/c1-17-19(7-4-10-23(17)25(27)28)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-2-3-11-24(18)26-20/h2-14H,15-16H2,1H3,(H,27,28)
InChIKeyNGGNAIOVVBREPS-UHFFFAOYSA-N
XLogP5.40
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The IUPAC name of 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid (CID 22616027) is 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is Cc1c(COc2cccc(OCc3ccc4ccccc4n3)c2)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
The InChIKey is NGGNAIOVVBREPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO4/c1-17-19(7-4-10-23(17)25(27)28)15-29-21-8-5-9-22(14-21)30-16-20-13-12-18-6-2-3-11-24(18)26-20/h2-14H,15-16H2,1H3,(H,27,28).
What are the key properties of 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid?
2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[3-(quinolin-2-ylmethoxy)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22616027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).