3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane

C30H40BrFO2 — CID 154681522

IUPAC3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane
SMILESCOCOc1c(-c2ccc(C(C)C)cc2Br)cc(F)cc1C1(C)CC2CC(C)(C)CC(C)(C2)C1
InChIInChI=1S/C30H40BrFO2/c1-19(2)21-8-9-23(26(31)10-21)24-11-22(32)12-25(27(24)34-18-33-7)30(6)15-20-13-28(3,4)16-29(5,14-20)17-30/h8-12,19-20H,13-18H2,1-7H3
InChIKeyMOXCJTVLKUKGQB-UHFFFAOYSA-N
MW531.55 g/mol
LogP9.25
Rot. Bonds6

About 3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane

3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane (PubChem CID 154681522) has the molecular formula C30H40BrFO2 and a molecular weight of 531.55 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane
PubChem CID154681522
Molecular FormulaC30H40BrFO2
Molecular Weight531.55 g/mol
Exact Mass530.22
IUPAC Name3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane
SMILESCOCOc1c(-c2ccc(C(C)C)cc2Br)cc(F)cc1C1(C)CC2CC(C)(C)CC(C)(C2)C1
InChIInChI=1S/C30H40BrFO2/c1-19(2)21-8-9-23(26(31)10-21)24-11-22(32)12-25(27(24)34-18-33-7)30(6)15-20-13-28(3,4)16-29(5,14-20)17-30/h8-12,19-20H,13-18H2,1-7H3
InChIKeyMOXCJTVLKUKGQB-UHFFFAOYSA-N
XLogP9.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 59.25
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 3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane?
The IUPAC name of 3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane (CID 154681522) is 3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane.
What is the SMILES notation for 3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane?
The canonical SMILES for 3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane is COCOc1c(-c2ccc(C(C)C)cc2Br)cc(F)cc1C1(C)CC2CC(C)(C)CC(C)(C2)C1.
What is the InChIKey of 3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane?
The InChIKey is MOXCJTVLKUKGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40BrFO2/c1-19(2)21-8-9-23(26(31)10-21)24-11-22(32)12-25(27(24)34-18-33-7)30(6)15-20-13-28(3,4)16-29(5,14-20)17-30/h8-12,19-20H,13-18H2,1-7H3.
What are the key properties of 3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane?
3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane has a molecular weight of 531.55 g/mol, XLogP of 9.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-propan-2-ylphenyl)-5-fluoro-2-(methoxymethoxy)phenyl]-1,3,7,7-tetramethylbicyclo[3.3.1]nonane is sourced from PubChem (CID 154681522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).