3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid

C35H28N2O4 — CID 10769251

IUPAC3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C35H28N2O4/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-20,32H,21-23H2,(H,38,39)
InChIKeyXYMRCSTXOMYPLI-UHFFFAOYSA-N
MW540.62 g/mol
LogP7.55
Rot. Bonds10

About 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid

3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid (PubChem CID 10769251) has the molecular formula C35H28N2O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
PubChem CID10769251
Molecular FormulaC35H28N2O4
Molecular Weight540.62 g/mol
Exact Mass540.20
IUPAC Name3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
SMILESO=C(O)CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C35H28N2O4/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-20,32H,21-23H2,(H,38,39)
InChIKeyXYMRCSTXOMYPLI-UHFFFAOYSA-N
XLogP7.55
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
The IUPAC name of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid (CID 10769251) is 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
The canonical SMILES for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid is O=C(O)CC(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
The InChIKey is XYMRCSTXOMYPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O4/c38-35(39)21-32(24-11-17-30(18-12-24)40-22-28-15-9-26-5-1-3-7-33(26)36-28)25-13-19-31(20-14-25)41-23-29-16-10-27-6-2-4-8-34(27)37-29/h1-20,32H,21-23H2,(H,38,39).
What are the key properties of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid?
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid has a molecular weight of 540.62 g/mol, XLogP of 7.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid is sourced from PubChem (CID 10769251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).