1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one

C22H24Br2F2O3 — CID 158829678

About 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one

1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one (PubChem CID 158829678) has the molecular formula C22H24Br2F2O3 and a molecular weight of 534.24 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one.

Molecular Properties

• Compound Name: 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one
• PubChem CID: 158829678
• Molecular Formula: C22H24Br2F2O3
• Molecular Weight: 534.24 g/mol
• Exact Mass: 532.01
• IUPAC Name: 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one
• SMILES: CC(C)c1cc(Cc2c(Br)cc(OCC(=O)CCC(C)(F)F)cc2Br)ccc1O
• InChI: InChI=1S/C22H24Br2F2O3/c1-13(2)17-8-14(4-5-21(17)28)9-18-19(23)10-16(11-20(18)24)29-12-15(27)6-7-22(3,25)26/h4-5,8,10-11,13,28H,6-7,9,12H2,1-3H3
• InChIKey: PXLYVPXMIZADCX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.24
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one?

The IUPAC name of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one (CID 158829678) is 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one.

What is the SMILES notation for 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one?

The canonical SMILES for 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one is CC(C)c1cc(Cc2c(Br)cc(OCC(=O)CCC(C)(F)F)cc2Br)ccc1O.

What is the InChIKey of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one?

The InChIKey is PXLYVPXMIZADCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2F2O3/c1-13(2)17-8-14(4-5-21(17)28)9-18-19(23)10-16(11-20(18)24)29-12-15(27)6-7-22(3,25)26/h4-5,8,10-11,13,28H,6-7,9,12H2,1-3H3.

What are the key properties of 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one?

1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one has a molecular weight of 534.24 g/mol, XLogP of 7.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluorohexan-2-one is sourced from PubChem (CID 158829678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).