2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid

C18H18Cl2O5S — CID 22504785

IUPAC2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2O5S/c1-11-7-17(16(23-2)9-15(11)25-10-18(21)22)26-6-5-24-14-4-3-12(19)8-13(14)20/h3-4,7-9H,5-6,10H2,1-2H3,(H,21,22)
InChIKeyFNYPIYRNPIUDGY-UHFFFAOYSA-N
MW417.31 g/mol
LogP4.94
Rot. Bonds9

About 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid

2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid (PubChem CID 22504785) has the molecular formula C18H18Cl2O5S and a molecular weight of 417.31 g/mol. Its IUPAC name is 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
PubChem CID22504785
Molecular FormulaC18H18Cl2O5S
Molecular Weight417.31 g/mol
Exact Mass416.03
IUPAC Name2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
SMILESCOc1cc(OCC(=O)O)c(C)cc1SCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H18Cl2O5S/c1-11-7-17(16(23-2)9-15(11)25-10-18(21)22)26-6-5-24-14-4-3-12(19)8-13(14)20/h3-4,7-9H,5-6,10H2,1-2H3,(H,21,22)
InChIKeyFNYPIYRNPIUDGY-UHFFFAOYSA-N
XLogP4.94
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)acetic acid
CID 67853868
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
calcium;2-(2,4-dichlorophenoxy)acetic acid;hydride
CID 173483555
2,4-dichloro-1-[2-[(4-methoxy-3-methylphenyl)sulfanylmethyl]prop-2-enoxy]benzene
CID 70657643
sodium;2-(2,4-dichlorophenoxy)acetic acid;hydride;N-methylmethanamine
CID 173432017
4-(2,4-dichlorophenoxy)butanoic acid;2-(2,4,5-trichlorophenoxy)acetic acid
CID 70569666
4-(4-chloro-2-methylphenoxy)butanoic acid;2-(2,4-dichlorophenoxy)propanoic acid
CID 67631738
2-[4-[2-(1H-indol-3-yl)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid
CID 22280168
deuterio 2-(2,4-dichlorophenoxy)acetate
CID 138395985
2-(5-chloro-2-methyl-4-thiocyanatophenoxy)acetic acid
CID 22280060

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid (CID 22504785) is 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid is COc1cc(OCC(=O)O)c(C)cc1SCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
The InChIKey is FNYPIYRNPIUDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2O5S/c1-11-7-17(16(23-2)9-15(11)25-10-18(21)22)26-6-5-24-14-4-3-12(19)8-13(14)20/h3-4,7-9H,5-6,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid?
2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid has a molecular weight of 417.31 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-5-methoxy-2-methylphenoxy]acetic acid is sourced from PubChem (CID 22504785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).