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

C37H34N2O3 — CID 22106652

IUPAC2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol
SMILESCC(C)(CO)C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C37H34N2O3/c1-37(2,25-40)36(28-13-19-32(20-14-28)41-23-30-17-11-26-7-3-5-9-34(26)38-30)29-15-21-33(22-16-29)42-24-31-18-12-27-8-4-6-10-35(27)39-31/h3-22,36,40H,23-25H2,1-2H3
InChIKeyJESBNHUYNRXFEK-UHFFFAOYSA-N
MW554.69 g/mol
LogP8.09
Rot. Bonds10

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

2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol (PubChem CID 22106652) has the molecular formula C37H34N2O3 and a molecular weight of 554.69 g/mol. Its IUPAC name is 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol.

Molecular Properties

Compound Name2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol
PubChem CID22106652
Molecular FormulaC37H34N2O3
Molecular Weight554.69 g/mol
Exact Mass554.26
IUPAC Name2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol
SMILESCC(C)(CO)C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C37H34N2O3/c1-37(2,25-40)36(28-13-19-32(20-14-28)41-23-30-17-11-26-7-3-5-9-34(26)38-30)29-15-21-33(22-16-29)42-24-31-18-12-27-8-4-6-10-35(27)39-31/h3-22,36,40H,23-25H2,1-2H3
InChIKeyJESBNHUYNRXFEK-UHFFFAOYSA-N
XLogP8.09
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol?
The IUPAC name of 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol (CID 22106652) is 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol.
What is the SMILES notation for 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol?
The canonical SMILES for 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol is CC(C)(CO)C(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol?
The InChIKey is JESBNHUYNRXFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N2O3/c1-37(2,25-40)36(28-13-19-32(20-14-28)41-23-30-17-11-26-7-3-5-9-34(26)38-30)29-15-21-33(22-16-29)42-24-31-18-12-27-8-4-6-10-35(27)39-31/h3-22,36,40H,23-25H2,1-2H3.
What are the key properties of 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol?
2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol has a molecular weight of 554.69 g/mol, XLogP of 8.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3,3-bis[4-(quinolin-2-ylmethoxy)phenyl]propan-1-ol is sourced from PubChem (CID 22106652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).