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

C31H41BrO2 — CID 154622728

IUPAC1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
SMILESCOCOc1c(-c2ccc(C(C)C)cc2Br)cc(C(C)(C)C)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H41BrO2/c1-19(2)23-7-8-25(28(32)12-23)26-13-24(30(3,4)5)14-27(29(26)34-18-33-6)31-15-20-9-21(16-31)11-22(10-20)17-31/h7-8,12-14,19-22H,9-11,15-18H2,1-6H3
InChIKeyOYIFSUFJWVDXKX-UHFFFAOYSA-N
MW525.57 g/mol
LogP8.99
Rot. Bonds6

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

1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane (PubChem CID 154622728) has the molecular formula C31H41BrO2 and a molecular weight of 525.57 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane.

Molecular Properties

Compound Name1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
PubChem CID154622728
Molecular FormulaC31H41BrO2
Molecular Weight525.57 g/mol
Exact Mass524.23
IUPAC Name1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane
SMILESCOCOc1c(-c2ccc(C(C)C)cc2Br)cc(C(C)(C)C)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H41BrO2/c1-19(2)23-7-8-25(28(32)12-23)26-13-24(30(3,4)5)14-27(29(26)34-18-33-6)31-15-20-9-21(16-31)11-22(10-20)17-31/h7-8,12-14,19-22H,9-11,15-18H2,1-6H3
InChIKeyOYIFSUFJWVDXKX-UHFFFAOYSA-N
XLogP8.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 58.99
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-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
The IUPAC name of 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane (CID 154622728) is 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane.
What is the SMILES notation for 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
The canonical SMILES for 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane is COCOc1c(-c2ccc(C(C)C)cc2Br)cc(C(C)(C)C)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
The InChIKey is OYIFSUFJWVDXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41BrO2/c1-19(2)23-7-8-25(28(32)12-23)26-13-24(30(3,4)5)14-27(29(26)34-18-33-6)31-15-20-9-21(16-31)11-22(10-20)17-31/h7-8,12-14,19-22H,9-11,15-18H2,1-6H3.
What are the key properties of 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane?
1-[3-(2-bromo-4-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane has a molecular weight of 525.57 g/mol, XLogP of 8.99, 6 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-propan-2-ylphenyl)-5-tert-butyl-2-(methoxymethoxy)phenyl]adamantane is sourced from PubChem (CID 154622728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).