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

C36H30N2O4 — CID 10506952

IUPAC3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C36H30N2O4/c1-36(22-35(39)40,27-12-18-31(19-13-27)41-23-29-16-10-25-6-2-4-8-33(25)37-29)28-14-20-32(21-15-28)42-24-30-17-11-26-7-3-5-9-34(26)38-30/h2-21H,22-24H2,1H3,(H,39,40)
InChIKeyDFQBFDZMKCGSNQ-UHFFFAOYSA-N
MW554.65 g/mol
LogP7.72
Rot. Bonds10

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

3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid (PubChem CID 10506952) has the molecular formula C36H30N2O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid.

Molecular Properties

Compound Name3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid
PubChem CID10506952
Molecular FormulaC36H30N2O4
Molecular Weight554.65 g/mol
Exact Mass554.22
IUPAC Name3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid
SMILESCC(CC(=O)O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C36H30N2O4/c1-36(22-35(39)40,27-12-18-31(19-13-27)41-23-29-16-10-25-6-2-4-8-33(25)37-29)28-14-20-32(21-15-28)42-24-30-17-11-26-7-3-5-9-34(26)38-30/h2-21H,22-24H2,1H3,(H,39,40)
InChIKeyDFQBFDZMKCGSNQ-UHFFFAOYSA-N
XLogP7.72
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid?
The IUPAC name of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid (CID 10506952) is 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid.
What is the SMILES notation for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid?
The canonical SMILES for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid is CC(CC(=O)O)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid?
The InChIKey is DFQBFDZMKCGSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N2O4/c1-36(22-35(39)40,27-12-18-31(19-13-27)41-23-29-16-10-25-6-2-4-8-33(25)37-29)28-14-20-32(21-15-28)42-24-30-17-11-26-7-3-5-9-34(26)38-30/h2-21H,22-24H2,1H3,(H,39,40).
What are the key properties of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid?
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid has a molecular weight of 554.65 g/mol, XLogP of 7.72, 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]butanoic acid is sourced from PubChem (CID 10506952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).