1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane

C26H31BrO2 — CID 154622683

IUPAC1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane
SMILESCOCOc1c(-c2ccc(C)cc2Br)cc(C)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31BrO2/c1-16-4-5-21(24(27)8-16)22-6-17(2)7-23(25(22)29-15-28-3)26-12-18-9-19(13-26)11-20(10-18)14-26/h4-8,18-20H,9-15H2,1-3H3
InChIKeyRTUKQTYBGIJHTM-UHFFFAOYSA-N
MW455.44 g/mol
LogP7.18
Rot. Bonds5

About 1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane

1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane (PubChem CID 154622683) has the molecular formula C26H31BrO2 and a molecular weight of 455.44 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane.

Molecular Properties

Compound Name1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane
PubChem CID154622683
Molecular FormulaC26H31BrO2
Molecular Weight455.44 g/mol
Exact Mass454.15
IUPAC Name1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane
SMILESCOCOc1c(-c2ccc(C)cc2Br)cc(C)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H31BrO2/c1-16-4-5-21(24(27)8-16)22-6-17(2)7-23(25(22)29-15-28-3)26-12-18-9-19(13-26)11-20(10-18)14-26/h4-8,18-20H,9-15H2,1-3H3
InChIKeyRTUKQTYBGIJHTM-UHFFFAOYSA-N
XLogP7.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane?
The IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane (CID 154622683) is 1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane.
What is the SMILES notation for 1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane?
The canonical SMILES for 1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane is COCOc1c(-c2ccc(C)cc2Br)cc(C)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane?
The InChIKey is RTUKQTYBGIJHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrO2/c1-16-4-5-21(24(27)8-16)22-6-17(2)7-23(25(22)29-15-28-3)26-12-18-9-19(13-26)11-20(10-18)14-26/h4-8,18-20H,9-15H2,1-3H3.
What are the key properties of 1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane?
1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane has a molecular weight of 455.44 g/mol, XLogP of 7.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-methylphenyl)-2-(methoxymethoxy)-5-methylphenyl]adamantane is sourced from PubChem (CID 154622683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).