1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one

C25H24ClFO3 — CID 157333285

IUPAC1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one
SMILESCCC(=O)COc1cc(C)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C25H24ClFO3/c1-3-21(28)15-30-22-10-16(2)23(24(26)14-22)13-18-6-9-25(29)19(12-18)11-17-4-7-20(27)8-5-17/h4-10,12,14,29H,3,11,13,15H2,1-2H3
InChIKeyBFNRPRXKCRNGMM-UHFFFAOYSA-N
MW426.92 g/mol
LogP6.03
Rot. Bonds8

About 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one

1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one (PubChem CID 157333285) has the molecular formula C25H24ClFO3 and a molecular weight of 426.92 g/mol. Its IUPAC name is 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one
PubChem CID157333285
Molecular FormulaC25H24ClFO3
Molecular Weight426.92 g/mol
Exact Mass426.14
IUPAC Name1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one
SMILESCCC(=O)COc1cc(C)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C25H24ClFO3/c1-3-21(28)15-30-22-10-16(2)23(24(26)14-22)13-18-6-9-25(29)19(12-18)11-17-4-7-20(27)8-5-17/h4-10,12,14,29H,3,11,13,15H2,1-2H3
InChIKeyBFNRPRXKCRNGMM-UHFFFAOYSA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.92
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one?
The IUPAC name of 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one (CID 157333285) is 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one.
What is the SMILES notation for 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one?
The canonical SMILES for 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one is CCC(=O)COc1cc(C)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one?
The InChIKey is BFNRPRXKCRNGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFO3/c1-3-21(28)15-30-22-10-16(2)23(24(26)14-22)13-18-6-9-25(29)19(12-18)11-17-4-7-20(27)8-5-17/h4-10,12,14,29H,3,11,13,15H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one?
1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one has a molecular weight of 426.92 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]butan-2-one is sourced from PubChem (CID 157333285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).