2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

C20H22O5S — CID 11280270

IUPAC2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESC=C(COc1ccc(OC)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C20H22O5S/c1-14(11-24-17-6-4-16(23-3)5-7-17)13-26-18-8-9-19(15(2)10-18)25-12-20(21)22/h4-10H,1,11-13H2,2-3H3,(H,21,22)
InChIKeyDRVFLYFIXCWZCU-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.19
Rot. Bonds10

About 2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11280270) has the molecular formula C20H22O5S and a molecular weight of 374.46 g/mol. Its IUPAC name is 2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11280270
Molecular FormulaC20H22O5S
Molecular Weight374.46 g/mol
Exact Mass374.12
IUPAC Name2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESC=C(COc1ccc(OC)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C20H22O5S/c1-14(11-24-17-6-4-16(23-3)5-7-17)13-26-18-8-9-19(15(2)10-18)25-12-20(21)22/h4-10H,1,11-13H2,2-3H3,(H,21,22)
InChIKeyDRVFLYFIXCWZCU-UHFFFAOYSA-N
XLogP4.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 11280270) is 2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is C=C(COc1ccc(OC)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is DRVFLYFIXCWZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5S/c1-14(11-24-17-6-4-16(23-3)5-7-17)13-26-18-8-9-19(15(2)10-18)25-12-20(21)22/h4-10H,1,11-13H2,2-3H3,(H,21,22).
What are the key properties of 2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 374.46 g/mol, XLogP of 4.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11280270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).