2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol

C42H45BrF2O3 — CID 158825208

About 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol

2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol (PubChem CID 158825208) has the molecular formula C42H45BrF2O3 and a molecular weight of 715.72 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol.

Molecular Properties

• Compound Name: 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
• PubChem CID: 158825208
• Molecular Formula: C42H45BrF2O3
• Molecular Weight: 715.72 g/mol
• Exact Mass: 714.25
• IUPAC Name: 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
• SMILES: COc1ccc(F)c(-c2ccc(CBr)cc2C2=CCCC2(C)C)c1.COc1ccc(F)c(-c2ccc(CO)cc2C2=CCCC2(C)C)c1
• InChI: InChI=1S/C21H22BrFO.C21H23FO2/c1-21(2)10-4-5-19(21)17-11-14(13-22)6-8-16(17)18-12-15(24-3)7-9-20(18)23;1-21(2)10-4-5-19(21)17-11-14(13-23)6-8-16(17)18-12-15(24-3)7-9-20(18)22/h5-9,11-12H,4,10,13H2,1-3H3;5-9,11-12,23H,4,10,13H2,1-3H3
• InChIKey: IWJGYGROKAPDPY-UHFFFAOYSA-N
• XLogP: 11.80
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.72
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?

The IUPAC name of 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol (CID 158825208) is 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol.

What is the SMILES notation for 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?

The canonical SMILES for 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol is COc1ccc(F)c(-c2ccc(CBr)cc2C2=CCCC2(C)C)c1.COc1ccc(F)c(-c2ccc(CO)cc2C2=CCCC2(C)C)c1.

What is the InChIKey of 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?

The InChIKey is IWJGYGROKAPDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFO.C21H23FO2/c1-21(2)10-4-5-19(21)17-11-14(13-22)6-8-16(17)18-12-15(24-3)7-9-20(18)23;1-21(2)10-4-5-19(21)17-11-14(13-23)6-8-16(17)18-12-15(24-3)7-9-20(18)22/h5-9,11-12H,4,10,13H2,1-3H3;5-9,11-12,23H,4,10,13H2,1-3H3.

What are the key properties of 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol?

2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol has a molecular weight of 715.72 g/mol, XLogP of 11.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(bromomethyl)-2-(5,5-dimethylcyclopenten-1-yl)phenyl]-1-fluoro-4-methoxybenzene;[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol is sourced from PubChem (CID 158825208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).