2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid

C23H25NO5 — CID 70133366

IUPAC2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid
SMILESCCCOCc1ccc(OCc2ccc3ccccc3n2)c(C)c1OCC(=O)O
InChIInChI=1S/C23H25NO5/c1-3-12-27-13-18-9-11-21(16(2)23(18)29-15-22(25)26)28-14-19-10-8-17-6-4-5-7-20(17)24-19/h4-11H,3,12-15H2,1-2H3,(H,25,26)
InChIKeyGHNSXCJTCKVOCZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.51
Rot. Bonds10

About 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid

2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid (PubChem CID 70133366) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid
PubChem CID70133366
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid
SMILESCCCOCc1ccc(OCc2ccc3ccccc3n2)c(C)c1OCC(=O)O
InChIInChI=1S/C23H25NO5/c1-3-12-27-13-18-9-11-21(16(2)23(18)29-15-22(25)26)28-14-19-10-8-17-6-4-5-7-20(17)24-19/h4-11H,3,12-15H2,1-2H3,(H,25,26)
InChIKeyGHNSXCJTCKVOCZ-UHFFFAOYSA-N
XLogP4.51
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid (CID 70133366) is 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid is CCCOCc1ccc(OCc2ccc3ccccc3n2)c(C)c1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid?
The InChIKey is GHNSXCJTCKVOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-12-27-13-18-9-11-21(16(2)23(18)29-15-22(25)26)28-14-19-10-8-17-6-4-5-7-20(17)24-19/h4-11H,3,12-15H2,1-2H3,(H,25,26).
What are the key properties of 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid?
2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid has a molecular weight of 395.46 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid is sourced from PubChem (CID 70133366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).