1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol

C25H28O2 — CID 101049879

IUPAC1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(C)(O)C2=CC=CC=C(C(C)(O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C25H28O2/c1-18-9-13-20(14-10-18)24(3,26)22-7-5-6-8-23(17-22)25(4,27)21-15-11-19(2)12-16-21/h5-16,26-27H,17H2,1-4H3
InChIKeyALRRMCMLQGOBAS-UHFFFAOYSA-N
MW360.50 g/mol
LogP5.23
Rot. Bonds4

About 1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol

1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol (PubChem CID 101049879) has the molecular formula C25H28O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol.

Molecular Properties

Compound Name1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol
PubChem CID101049879
Molecular FormulaC25H28O2
Molecular Weight360.50 g/mol
Exact Mass360.21
IUPAC Name1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol
SMILESCc1ccc(C(C)(O)C2=CC=CC=C(C(C)(O)c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C25H28O2/c1-18-9-13-20(14-10-18)24(3,26)22-7-5-6-8-23(17-22)25(4,27)21-15-11-19(2)12-16-21/h5-16,26-27H,17H2,1-4H3
InChIKeyALRRMCMLQGOBAS-UHFFFAOYSA-N
XLogP5.23
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol?
The IUPAC name of 1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol (CID 101049879) is 1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol.
What is the SMILES notation for 1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol?
The canonical SMILES for 1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol is Cc1ccc(C(C)(O)C2=CC=CC=C(C(C)(O)c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol?
The InChIKey is ALRRMCMLQGOBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O2/c1-18-9-13-20(14-10-18)24(3,26)22-7-5-6-8-23(17-22)25(4,27)21-15-11-19(2)12-16-21/h5-16,26-27H,17H2,1-4H3.
What are the key properties of 1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol?
1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol has a molecular weight of 360.50 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohepta-1,3,5-trien-1-yl]-1-(4-methylphenyl)ethanol is sourced from PubChem (CID 101049879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).