methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate

C24H18Cl2F2O3 — CID 162522911

IUPACmethyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate
SMILESC=C(c1ccc(F)cc1)c1c(O)ccc(Cc2c(Cl)cc(CC(=O)OC)cc2Cl)c1F
InChIInChI=1S/C24H18Cl2F2O3/c1-13(15-3-6-17(27)7-4-15)23-21(29)8-5-16(24(23)28)12-18-19(25)9-14(10-20(18)26)11-22(30)31-2/h3-10,29H,1,11-12H2,2H3
InChIKeyTVKUXRBZAOMOBH-UHFFFAOYSA-N
MW463.31 g/mol
LogP6.34
Rot. Bonds6

About methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate

methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate (PubChem CID 162522911) has the molecular formula C24H18Cl2F2O3 and a molecular weight of 463.31 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate
PubChem CID162522911
Molecular FormulaC24H18Cl2F2O3
Molecular Weight463.31 g/mol
Exact Mass462.06
IUPAC Namemethyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate
SMILESC=C(c1ccc(F)cc1)c1c(O)ccc(Cc2c(Cl)cc(CC(=O)OC)cc2Cl)c1F
InChIInChI=1S/C24H18Cl2F2O3/c1-13(15-3-6-17(27)7-4-15)23-21(29)8-5-16(24(23)28)12-18-19(25)9-14(10-20(18)26)11-22(30)31-2/h3-10,29H,1,11-12H2,2H3
InChIKeyTVKUXRBZAOMOBH-UHFFFAOYSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.31
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate (CID 162522911) is methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate is C=C(c1ccc(F)cc1)c1c(O)ccc(Cc2c(Cl)cc(CC(=O)OC)cc2Cl)c1F.
What is the InChIKey of methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate?
The InChIKey is TVKUXRBZAOMOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F2O3/c1-13(15-3-6-17(27)7-4-15)23-21(29)8-5-16(24(23)28)12-18-19(25)9-14(10-20(18)26)11-22(30)31-2/h3-10,29H,1,11-12H2,2H3.
What are the key properties of methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate?
methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate has a molecular weight of 463.31 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dichloro-4-[[2-fluoro-3-[1-(4-fluorophenyl)ethenyl]-4-hydroxyphenyl]methyl]phenyl]acetate is sourced from PubChem (CID 162522911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).