1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane

C27H33BrO2 — CID 154681523

IUPAC1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane
SMILESCOCOc1c(-c2ccc(C(C)(C)C)cc2Br)cc(C)cc1C12CC3CC1CC3C2
InChIInChI=1S/C27H33BrO2/c1-16-8-22(21-7-6-19(12-24(21)28)26(2,3)4)25(30-15-29-5)23(9-16)27-13-17-10-20(27)11-18(17)14-27/h6-9,12,17-18,20H,10-11,13-15H2,1-5H3
InChIKeyATPSIOICFGGWGZ-UHFFFAOYSA-N
MW469.46 g/mol
LogP7.39
Rot. Bonds5

About 1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane

1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane (PubChem CID 154681523) has the molecular formula C27H33BrO2 and a molecular weight of 469.46 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane.

Molecular Properties

Compound Name1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane
PubChem CID154681523
Molecular FormulaC27H33BrO2
Molecular Weight469.46 g/mol
Exact Mass468.17
IUPAC Name1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane
SMILESCOCOc1c(-c2ccc(C(C)(C)C)cc2Br)cc(C)cc1C12CC3CC1CC3C2
InChIInChI=1S/C27H33BrO2/c1-16-8-22(21-7-6-19(12-24(21)28)26(2,3)4)25(30-15-29-5)23(9-16)27-13-17-10-20(27)11-18(17)14-27/h6-9,12,17-18,20H,10-11,13-15H2,1-5H3
InChIKeyATPSIOICFGGWGZ-UHFFFAOYSA-N
XLogP7.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.46
LogP ≤ 57.39
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-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane?
The IUPAC name of 1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane (CID 154681523) is 1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane.
What is the SMILES notation for 1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane?
The canonical SMILES for 1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane is COCOc1c(-c2ccc(C(C)(C)C)cc2Br)cc(C)cc1C12CC3CC1CC3C2.
What is the InChIKey of 1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane?
The InChIKey is ATPSIOICFGGWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33BrO2/c1-16-8-22(21-7-6-19(12-24(21)28)26(2,3)4)25(30-15-29-5)23(9-16)27-13-17-10-20(27)11-18(17)14-27/h6-9,12,17-18,20H,10-11,13-15H2,1-5H3.
What are the key properties of 1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane?
1-[3-(2-bromo-4-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane has a molecular weight of 469.46 g/mol, XLogP of 7.39, 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-tert-butylphenyl)-2-(methoxymethoxy)-5-methylphenyl]tricyclo[3.3.0.03,7]octane is sourced from PubChem (CID 154681523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).