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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Related Compounds

CID 154681529
CID 154681529
CID 22592653
CID 22592653
CID 59265977
CID 59265977
CID 139964925
CID 139964925
CID 139965087
CID 139965087
CID 139965329
CID 139965329
CID 154622683
CID 154622683
CID 154622713
CID 154622713
CID 154622720
CID 154622720
CID 154622728
CID 154622728
CID 154622816
CID 154622816
CID 154622861
CID 154622861

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).