2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid

C23H19Cl2FO4 — CID 155686134

IUPAC2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESCCc1ccc(F)c(-c2cc(Cc3c(Cl)cc(OCC(=O)O)cc3Cl)ccc2O)c1
InChIInChI=1S/C23H19Cl2FO4/c1-2-13-3-5-21(26)16(7-13)17-8-14(4-6-22(17)27)9-18-19(24)10-15(11-20(18)25)30-12-23(28)29/h3-8,10-11,27H,2,9,12H2,1H3,(H,28,29)
InChIKeyGWEKGWAEYKINRA-UHFFFAOYSA-N
MW449.31 g/mol
LogP6.12
Rot. Bonds7

About 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid

2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (PubChem CID 155686134) has the molecular formula C23H19Cl2FO4 and a molecular weight of 449.31 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
PubChem CID155686134
Molecular FormulaC23H19Cl2FO4
Molecular Weight449.31 g/mol
Exact Mass448.06
IUPAC Name2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid
SMILESCCc1ccc(F)c(-c2cc(Cc3c(Cl)cc(OCC(=O)O)cc3Cl)ccc2O)c1
InChIInChI=1S/C23H19Cl2FO4/c1-2-13-3-5-21(26)16(7-13)17-8-14(4-6-22(17)27)9-18-19(24)10-15(11-20(18)25)30-12-23(28)29/h3-8,10-11,27H,2,9,12H2,1H3,(H,28,29)
InChIKeyGWEKGWAEYKINRA-UHFFFAOYSA-N
XLogP6.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid with MolForge

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Related Compounds

3-(2-(2-(2,6-Dichlorobenzyloxy)-5-methylcinnamyl)phenyl)acrylic acid
CID 44419347
Yny8RD8myn
CID 132145547
2-[4-[(2,4-Dichlorophenyl)methoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol
CID 156009916
2-[4-[3-(1-Adamantyl)-4-hydroxyphenyl]-3-chlorophenoxy]acetic acid
CID 53260732
4-[2-[(2,6-Dichlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-prop-2-enylphenol
CID 156010492
2-[4-[(2,6-Dichlorophenyl)methoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenol
CID 156013787
4-[2-[(2,4-Dichlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-prop-2-enylphenol
CID 156021698
2-[4-[[3-(2-Chloro-4-methylphenyl)phenyl]methoxy]-2-fluorophenoxy]acetic acid
CID 177648485
2-[4-(3-Chloro-4-fluorophenyl)-2-cyclohexylphenoxy]acetic acid
CID 11674960
ethyl (E)-8-[2-[(2-chlorophenyl)methoxy]-5-fluorophenyl]-6-[(3,5-difluoro-4-hydroxyphenyl)methyl]oct-7-enoate
CID 57971941
(E)-3-[2-[(2,4-dichlorophenyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58007763
2-[2-(3-Chloro-2-methylphenyl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 58333673

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid (CID 155686134) is 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is CCc1ccc(F)c(-c2cc(Cc3c(Cl)cc(OCC(=O)O)cc3Cl)ccc2O)c1.
What is the InChIKey of 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
The InChIKey is GWEKGWAEYKINRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FO4/c1-2-13-3-5-21(26)16(7-13)17-8-14(4-6-22(17)27)9-18-19(24)10-15(11-20(18)25)30-12-23(28)29/h3-8,10-11,27H,2,9,12H2,1H3,(H,28,29).
What are the key properties of 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid?
2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid has a molecular weight of 449.31 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[[3-(5-ethyl-2-fluorophenyl)-4-hydroxyphenyl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 155686134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).