1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol

C₂₈H₃₁BrO₂ — CID 159211827

About 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol

1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol (PubChem CID 159211827) has the molecular formula C₂₈H₃₁BrO₂ and a molecular weight of 479.46 g/mol. Its IUPAC name is 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol.

Molecular Properties

• Compound Name: 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol
• PubChem CID: 159211827
• Molecular Formula: C₂₈H₃₁BrO₂
• Molecular Weight: 479.46 g/mol
• Exact Mass: 478.15
• IUPAC Name: 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol
• SMILES: Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCCC(O)CBr)cc1
• InChI: InChI=1S/C28H31BrO2/c1-20-9-15-27-23(18-20)12-16-26(21-6-3-2-4-7-21)28(27)22-10-13-25(14-11-22)31-17-5-8-24(30)19-29/h2-4,6-7,9-11,13-15,18,24,26,28,30H,5,8,12,16-17,19H2,1H3/t24?,26-,28+/m1/s1
• InChIKey: JZNTWHPSEANCAI-FKJWPSLMSA-N
• XLogP: 6.77
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.46
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol?

The IUPAC name of 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol (CID 159211827) is 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol.

What is the SMILES notation for 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol?

The canonical SMILES for 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol is Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCCC(O)CBr)cc1.

What is the InChIKey of 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol?

The InChIKey is JZNTWHPSEANCAI-FKJWPSLMSA-N. The full InChI is InChI=1S/C28H31BrO2/c1-20-9-15-27-23(18-20)12-16-26(21-6-3-2-4-7-21)28(27)22-10-13-25(14-11-22)31-17-5-8-24(30)19-29/h2-4,6-7,9-11,13-15,18,24,26,28,30H,5,8,12,16-17,19H2,1H3/t24?,26-,28+/m1/s1.

What are the key properties of 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol?

1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol has a molecular weight of 479.46 g/mol, XLogP of 6.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-5-[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentan-2-ol is sourced from PubChem (CID 159211827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159211827 — identifiers, structure, computed properties (public domain)

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