1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane

C26H30BrFO2 — CID 154681529

IUPAC1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane
SMILESCOCOc1c(-c2ccc(C(C)C)cc2Br)cc(F)cc1C12CC3CC(C1)C(C3)C2
InChIInChI=1S/C26H30BrFO2/c1-15(2)17-4-5-21(24(27)8-17)22-9-20(28)10-23(25(22)30-14-29-3)26-11-16-6-18(12-26)19(7-16)13-26/h4-5,8-10,15-16,18-19H,6-7,11-14H2,1-3H3
InChIKeyWJDIEKRUNSKOPL-UHFFFAOYSA-N
MW473.43 g/mol
LogP7.44
Rot. Bonds6

About 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane

1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane (PubChem CID 154681529) has the molecular formula C26H30BrFO2 and a molecular weight of 473.43 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane.

Molecular Properties

Compound Name1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane
PubChem CID154681529
Molecular FormulaC26H30BrFO2
Molecular Weight473.43 g/mol
Exact Mass472.14
IUPAC Name1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane
SMILESCOCOc1c(-c2ccc(C(C)C)cc2Br)cc(F)cc1C12CC3CC(C1)C(C3)C2
InChIInChI=1S/C26H30BrFO2/c1-15(2)17-4-5-21(24(27)8-17)22-9-20(28)10-23(25(22)30-14-29-3)26-11-16-6-18(12-26)19(7-16)13-26/h4-5,8-10,15-16,18-19H,6-7,11-14H2,1-3H3
InChIKeyWJDIEKRUNSKOPL-UHFFFAOYSA-N
XLogP7.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.43
LogP ≤ 57.44
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-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane?
The IUPAC name of 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane (CID 154681529) is 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane.
What is the SMILES notation for 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane?
The canonical SMILES for 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane is COCOc1c(-c2ccc(C(C)C)cc2Br)cc(F)cc1C12CC3CC(C1)C(C3)C2.
What is the InChIKey of 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane?
The InChIKey is WJDIEKRUNSKOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrFO2/c1-15(2)17-4-5-21(24(27)8-17)22-9-20(28)10-23(25(22)30-14-29-3)26-11-16-6-18(12-26)19(7-16)13-26/h4-5,8-10,15-16,18-19H,6-7,11-14H2,1-3H3.
What are the key properties of 1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane?
1-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane has a molecular weight of 473.43 g/mol, XLogP of 7.44, 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-fluoro-2-(methoxymethoxy)phenyl]tricyclo[3.3.1.03,7]nonane is sourced from PubChem (CID 154681529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).