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

C29H37BrO2 — CID 154622713

IUPAC1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
SMILESCOCOc1c(-c2ccc(C)cc2Br)cc(C(C)(C)C)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H37BrO2/c1-18-6-7-23(26(30)8-18)24-12-22(28(2,3)4)13-25(27(24)32-17-31-5)29-14-19-9-20(15-29)11-21(10-19)16-29/h6-8,12-13,19-21H,9-11,14-17H2,1-5H3
InChIKeyACYXCSUVJSODIJ-UHFFFAOYSA-N
MW497.52 g/mol
LogP8.17
Rot. Bonds5

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

1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane (PubChem CID 154622713) has the molecular formula C29H37BrO2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane.

Molecular Properties

Compound Name1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
PubChem CID154622713
Molecular FormulaC29H37BrO2
Molecular Weight497.52 g/mol
Exact Mass496.20
IUPAC Name1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
SMILESCOCOc1c(-c2ccc(C)cc2Br)cc(C(C)(C)C)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H37BrO2/c1-18-6-7-23(26(30)8-18)24-12-22(28(2,3)4)13-25(27(24)32-17-31-5)29-14-19-9-20(15-29)11-21(10-19)16-29/h6-8,12-13,19-21H,9-11,14-17H2,1-5H3
InChIKeyACYXCSUVJSODIJ-UHFFFAOYSA-N
XLogP8.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 58.17
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)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
The IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane (CID 154622713) is 1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane.
What is the SMILES notation for 1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
The canonical SMILES for 1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane is COCOc1c(-c2ccc(C)cc2Br)cc(C(C)(C)C)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
The InChIKey is ACYXCSUVJSODIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrO2/c1-18-6-7-23(26(30)8-18)24-12-22(28(2,3)4)13-25(27(24)32-17-31-5)29-14-19-9-20(15-29)11-21(10-19)16-29/h6-8,12-13,19-21H,9-11,14-17H2,1-5H3.
What are the key properties of 1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
1-[3-(2-bromo-4-methylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane has a molecular weight of 497.52 g/mol, XLogP of 8.17, 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)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane is sourced from PubChem (CID 154622713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).