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

C19H19ClO4S — CID 11211156

IUPAC2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESC=C(COc1ccc(Cl)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C19H19ClO4S/c1-13(10-23-16-5-3-15(20)4-6-16)12-25-17-7-8-18(14(2)9-17)24-11-19(21)22/h3-9H,1,10-12H2,2H3,(H,21,22)
InChIKeyZKNQDYRFJZKRHO-UHFFFAOYSA-N
MW378.88 g/mol
LogP4.84
Rot. Bonds9

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

2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11211156) has the molecular formula C19H19ClO4S and a molecular weight of 378.88 g/mol. Its IUPAC name is 2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11211156
Molecular FormulaC19H19ClO4S
Molecular Weight378.88 g/mol
Exact Mass378.07
IUPAC Name2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESC=C(COc1ccc(Cl)cc1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C19H19ClO4S/c1-13(10-23-16-5-3-15(20)4-6-16)12-25-17-7-8-18(14(2)9-17)24-11-19(21)22/h3-9H,1,10-12H2,2H3,(H,21,22)
InChIKeyZKNQDYRFJZKRHO-UHFFFAOYSA-N
XLogP4.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 11211156) is 2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is C=C(COc1ccc(Cl)cc1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is ZKNQDYRFJZKRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO4S/c1-13(10-23-16-5-3-15(20)4-6-16)12-25-17-7-8-18(14(2)9-17)24-11-19(21)22/h3-9H,1,10-12H2,2H3,(H,21,22).
What are the key properties of 2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 378.88 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11211156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).