1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one

C23H19Cl2FO3 — CID 158496199

IUPAC1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one
SMILESCC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(C)cc(F)c3)c2)c(Cl)c1
InChIInChI=1S/C23H19Cl2FO3/c1-13-5-16(9-17(26)6-13)19-7-15(3-4-23(19)28)8-20-21(24)10-18(11-22(20)25)29-12-14(2)27/h3-7,9-11,28H,8,12H2,1-2H3
InChIKeyHJIARJZQNDQUSL-UHFFFAOYSA-N
MW433.31 g/mol
LogP6.37
Rot. Bonds6

About 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one

1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one (PubChem CID 158496199) has the molecular formula C23H19Cl2FO3 and a molecular weight of 433.31 g/mol. Its IUPAC name is 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one.

Molecular Properties

Compound Name1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one
PubChem CID158496199
Molecular FormulaC23H19Cl2FO3
Molecular Weight433.31 g/mol
Exact Mass432.07
IUPAC Name1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one
SMILESCC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(C)cc(F)c3)c2)c(Cl)c1
InChIInChI=1S/C23H19Cl2FO3/c1-13-5-16(9-17(26)6-13)19-7-15(3-4-23(19)28)8-20-21(24)10-18(11-22(20)25)29-12-14(2)27/h3-7,9-11,28H,8,12H2,1-2H3
InChIKeyHJIARJZQNDQUSL-UHFFFAOYSA-N
XLogP6.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one with MolForge

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Related Compounds

2-[3,5-dichloro-4-[[4-hydroxy-3-(3,4,5-trifluorophenyl)phenyl]methyl]phenoxy]acetamide
CID 176680395
2-[3,5-dichloro-4-[[3-(3-chloro-4,5-difluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189036
2-[3,5-dichloro-4-[[3-(2-fluoro-4-pyridinyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 169189009
1-[3,5-dichloro-4-[[4-hydroxy-3-(thiophen-3-ylmethyl)phenyl]methyl]phenoxy]propan-2-one
CID 160867262
methyl 2-[3-chloro-4-[[4-hydroxy-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]-5-methylphenoxy]acetate
CID 155686208
1-[3-chloro-4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-5-prop-1-en-2-ylphenoxy]propan-2-one
CID 160700166
methyl 2-[3,5-dichloro-4-[[3-(4-chlorothiophen-2-yl)-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686186
2-[3,5-dichloro-4-[[3-[3-(difluoromethoxy)-2-fluorophenyl]-4-hydroxyphenyl]methyl]phenoxy]acetic acid
CID 155686240
(2R)-2-[3,5-dichloro-4-[[3-(4-chlorophenyl)-4-hydroxyphenyl]methyl]phenoxy]propanoic acid
CID 169189072
methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)ethyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
CID 155686191
2-(3-fluoro-5-methylphenyl)-4-methoxyphenol
CID 104707351
2-[3,5-dichloro-4-[(4-hydroxy-3-phenylphenyl)methyl]-2-methylphenoxy]acetic acid
CID 169189011

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one?
The IUPAC name of 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one (CID 158496199) is 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one.
What is the SMILES notation for 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one?
The canonical SMILES for 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one is CC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-c3cc(C)cc(F)c3)c2)c(Cl)c1.
What is the InChIKey of 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one?
The InChIKey is HJIARJZQNDQUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FO3/c1-13-5-16(9-17(26)6-13)19-7-15(3-4-23(19)28)8-20-21(24)10-18(11-22(20)25)29-12-14(2)27/h3-7,9-11,28H,8,12H2,1-2H3.
What are the key properties of 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one?
1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one has a molecular weight of 433.31 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dichloro-4-[[3-(3-fluoro-5-methylphenyl)-4-hydroxyphenyl]methyl]phenoxy]propan-2-one is sourced from PubChem (CID 158496199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).