[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol

C39H36N2O3 — CID 10793371

IUPAC[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol
SMILESOCC1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1
InChIInChI=1S/C39H36N2O3/c42-25-28-21-23-39(24-22-28,31-11-17-35(18-12-31)43-26-33-15-9-29-5-1-3-7-37(29)40-33)32-13-19-36(20-14-32)44-27-34-16-10-30-6-2-4-8-38(30)41-34/h1-20,28,42H,21-27H2
InChIKeyNYUKFKHJEJDATK-UHFFFAOYSA-N
MW580.73 g/mol
LogP8.41
Rot. Bonds9

About [4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol

[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol (PubChem CID 10793371) has the molecular formula C39H36N2O3 and a molecular weight of 580.73 g/mol. Its IUPAC name is [4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol.

Molecular Properties

Compound Name[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol
PubChem CID10793371
Molecular FormulaC39H36N2O3
Molecular Weight580.73 g/mol
Exact Mass580.27
IUPAC Name[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol
SMILESOCC1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1
InChIInChI=1S/C39H36N2O3/c42-25-28-21-23-39(24-22-28,31-11-17-35(18-12-31)43-26-33-15-9-29-5-1-3-7-37(29)40-33)32-13-19-36(20-14-32)44-27-34-16-10-30-6-2-4-8-38(30)41-34/h1-20,28,42H,21-27H2
InChIKeyNYUKFKHJEJDATK-UHFFFAOYSA-N
XLogP8.41
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.73
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol?
The IUPAC name of [4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol (CID 10793371) is [4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol.
What is the SMILES notation for [4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol?
The canonical SMILES for [4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol is OCC1CCC(c2ccc(OCc3ccc4ccccc4n3)cc2)(c2ccc(OCc3ccc4ccccc4n3)cc2)CC1.
What is the InChIKey of [4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol?
The InChIKey is NYUKFKHJEJDATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O3/c42-25-28-21-23-39(24-22-28,31-11-17-35(18-12-31)43-26-33-15-9-29-5-1-3-7-37(29)40-33)32-13-19-36(20-14-32)44-27-34-16-10-30-6-2-4-8-38(30)41-34/h1-20,28,42H,21-27H2.
What are the key properties of [4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol?
[4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol has a molecular weight of 580.73 g/mol, XLogP of 8.41, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-bis[4-(quinolin-2-ylmethoxy)phenyl]cyclohexyl]methanol is sourced from PubChem (CID 10793371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).