3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol

C23H25BrO2 — CID 162788802

IUPAC3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol
SMILESCOc1c(O)cc(-c2ccc(Br)cc2)cc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H25BrO2/c1-26-23-20(22-17-7-13-6-14(9-17)10-18(22)8-13)11-16(12-21(23)25)15-2-4-19(24)5-3-15/h2-5,11-14,17-18,22,25H,6-10H2,1H3
InChIKeyLTDSLZMGJUBRRH-UHFFFAOYSA-N
MW413.36 g/mol
LogP6.37
Rot. Bonds3

About 3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol

3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol (PubChem CID 162788802) has the molecular formula C23H25BrO2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol.

Molecular Properties

Compound Name3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol
PubChem CID162788802
Molecular FormulaC23H25BrO2
Molecular Weight413.36 g/mol
Exact Mass412.10
IUPAC Name3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol
SMILESCOc1c(O)cc(-c2ccc(Br)cc2)cc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H25BrO2/c1-26-23-20(22-17-7-13-6-14(9-17)10-18(22)8-13)11-16(12-21(23)25)15-2-4-19(24)5-3-15/h2-5,11-14,17-18,22,25H,6-10H2,1H3
InChIKeyLTDSLZMGJUBRRH-UHFFFAOYSA-N
XLogP6.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol?
The IUPAC name of 3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol (CID 162788802) is 3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol.
What is the SMILES notation for 3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol?
The canonical SMILES for 3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol is COc1c(O)cc(-c2ccc(Br)cc2)cc1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol?
The InChIKey is LTDSLZMGJUBRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO2/c1-26-23-20(22-17-7-13-6-14(9-17)10-18(22)8-13)11-16(12-21(23)25)15-2-4-19(24)5-3-15/h2-5,11-14,17-18,22,25H,6-10H2,1H3.
What are the key properties of 3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol?
3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol has a molecular weight of 413.36 g/mol, XLogP of 6.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyl)-5-(4-bromophenyl)-2-methoxyphenol is sourced from PubChem (CID 162788802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).