3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol

C36H32N2O3 — CID 10721188

IUPAC3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol
SMILESCC(CCO)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C36H32N2O3/c1-36(22-23-39,28-12-18-32(19-13-28)40-24-30-16-10-26-6-2-4-8-34(26)37-30)29-14-20-33(21-15-29)41-25-31-17-11-27-7-3-5-9-35(27)38-31/h2-21,39H,22-25H2,1H3
InChIKeyUKQPLCCGPBAQEC-UHFFFAOYSA-N
MW540.66 g/mol
LogP7.63
Rot. Bonds10

About 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol

3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol (PubChem CID 10721188) has the molecular formula C36H32N2O3 and a molecular weight of 540.66 g/mol. Its IUPAC name is 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol
PubChem CID10721188
Molecular FormulaC36H32N2O3
Molecular Weight540.66 g/mol
Exact Mass540.24
IUPAC Name3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol
SMILESCC(CCO)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C36H32N2O3/c1-36(22-23-39,28-12-18-32(19-13-28)40-24-30-16-10-26-6-2-4-8-34(26)37-30)29-14-20-33(21-15-29)41-25-31-17-11-27-7-3-5-9-35(27)38-31/h2-21,39H,22-25H2,1H3
InChIKeyUKQPLCCGPBAQEC-UHFFFAOYSA-N
XLogP7.63
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 57.63
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]butan-1-ol?
The IUPAC name of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol (CID 10721188) is 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol.
What is the SMILES notation for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol?
The canonical SMILES for 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol is CC(CCO)(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol?
The InChIKey is UKQPLCCGPBAQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N2O3/c1-36(22-23-39,28-12-18-32(19-13-28)40-24-30-16-10-26-6-2-4-8-34(26)37-30)29-14-20-33(21-15-29)41-25-31-17-11-27-7-3-5-9-35(27)38-31/h2-21,39H,22-25H2,1H3.
What are the key properties of 3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol?
3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]butan-1-ol has a molecular weight of 540.66 g/mol, XLogP of 7.63, 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]butan-1-ol is sourced from PubChem (CID 10721188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).