methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate

C25H23Cl2FO4 — CID 155686141

IUPACmethyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
SMILESCCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)OC)cc2Cl)ccc1O
InChIInChI=1S/C25H23Cl2FO4/c1-3-19(16-5-7-17(28)8-6-16)20-10-15(4-9-24(20)29)11-21-22(26)12-18(13-23(21)27)32-14-25(30)31-2/h4-10,12-13,19,29H,3,11,14H2,1-2H3
InChIKeyREKHMHDBGUKPBG-UHFFFAOYSA-N
MW477.36 g/mol
LogP6.52
Rot. Bonds8

About methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate

methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate (PubChem CID 155686141) has the molecular formula C25H23Cl2FO4 and a molecular weight of 477.36 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
PubChem CID155686141
Molecular FormulaC25H23Cl2FO4
Molecular Weight477.36 g/mol
Exact Mass476.10
IUPAC Namemethyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate
SMILESCCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)OC)cc2Cl)ccc1O
InChIInChI=1S/C25H23Cl2FO4/c1-3-19(16-5-7-17(28)8-6-16)20-10-15(4-9-24(20)29)11-21-22(26)12-18(13-23(21)27)32-14-25(30)31-2/h4-10,12-13,19,29H,3,11,14H2,1-2H3
InChIKeyREKHMHDBGUKPBG-UHFFFAOYSA-N
XLogP6.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.36
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate (CID 155686141) is methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate is CCC(c1ccc(F)cc1)c1cc(Cc2c(Cl)cc(OCC(=O)OC)cc2Cl)ccc1O.
What is the InChIKey of methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate?
The InChIKey is REKHMHDBGUKPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2FO4/c1-3-19(16-5-7-17(28)8-6-16)20-10-15(4-9-24(20)29)11-21-22(26)12-18(13-23(21)27)32-14-25(30)31-2/h4-10,12-13,19,29H,3,11,14H2,1-2H3.
What are the key properties of methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate?
methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate has a molecular weight of 477.36 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dichloro-4-[[3-[1-(4-fluorophenyl)propyl]-4-hydroxyphenyl]methyl]phenoxy]acetate is sourced from PubChem (CID 155686141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).