1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one

C21H23BrClFO3 — CID 161489402

IUPAC1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)CCCF)cc2Br)ccc1O
InChIInChI=1S/C21H23BrClFO3/c1-13(2)17-8-14(5-6-21(17)26)9-18-19(22)10-16(11-20(18)23)27-12-15(25)4-3-7-24/h5-6,8,10-11,13,26H,3-4,7,9,12H2,1-2H3
InChIKeyWFKDPXFKMXMHPO-UHFFFAOYSA-N
MW457.77 g/mol
LogP6.22
Rot. Bonds9

About 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one

1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one (PubChem CID 161489402) has the molecular formula C21H23BrClFO3 and a molecular weight of 457.77 g/mol. Its IUPAC name is 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one.

Molecular Properties

Compound Name1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one
PubChem CID161489402
Molecular FormulaC21H23BrClFO3
Molecular Weight457.77 g/mol
Exact Mass456.05
IUPAC Name1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one
SMILESCC(C)c1cc(Cc2c(Cl)cc(OCC(=O)CCCF)cc2Br)ccc1O
InChIInChI=1S/C21H23BrClFO3/c1-13(2)17-8-14(5-6-21(17)26)9-18-19(22)10-16(11-20(18)23)27-12-15(25)4-3-7-24/h5-6,8,10-11,13,26H,3-4,7,9,12H2,1-2H3
InChIKeyWFKDPXFKMXMHPO-UHFFFAOYSA-N
XLogP6.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.77
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one with MolForge

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Related Compounds

2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2-fluoroethyl)acetamide
CID 139426699
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2-difluoroethyl)acetamide
CID 139426710
2-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 139426717
Ethyl 2-[3-bromo-5-chloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate
CID 156405171
2-[3-Bromo-5-chloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetic acid
CID 156405186
Ethyl 2-[5-bromo-3-chloro-2-fluoro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate
CID 156405255
Ethyl 2-[3-bromo-5-chloro-4-[(2-fluoro-4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]acetate
CID 156445489
4-[(2-Bromo-6-chloro-4-ethoxyphenyl)methyl]-3-fluoro-2-propan-2-ylphenol
CID 156445730
1-[3-Bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5,5-trifluoropentan-2-one
CID 157584608
1-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5,5-trifluoropentan-2-one
CID 157656382
1-[3,5-Dichloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5,5-trifluoropentan-2-one
CID 157778580
1-[3,5-Dibromo-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5,5-difluoropentan-2-one
CID 158026430

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one?
The IUPAC name of 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one (CID 161489402) is 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one.
What is the SMILES notation for 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one?
The canonical SMILES for 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one is CC(C)c1cc(Cc2c(Cl)cc(OCC(=O)CCCF)cc2Br)ccc1O.
What is the InChIKey of 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one?
The InChIKey is WFKDPXFKMXMHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClFO3/c1-13(2)17-8-14(5-6-21(17)26)9-18-19(22)10-16(11-20(18)23)27-12-15(25)4-3-7-24/h5-6,8,10-11,13,26H,3-4,7,9,12H2,1-2H3.
What are the key properties of 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one?
1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one has a molecular weight of 457.77 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]phenoxy]-5-fluoropentan-2-one is sourced from PubChem (CID 161489402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).