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

C19H18Cl2O4S — CID 11475461

IUPAC2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESC=C(COc1ccc(Cl)cc1Cl)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C19H18Cl2O4S/c1-12(9-24-18-5-3-14(20)8-16(18)21)11-26-15-4-6-17(13(2)7-15)25-10-19(22)23/h3-8H,1,9-11H2,2H3,(H,22,23)
InChIKeyOLGNBQZBFBUDQJ-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.49
Rot. Bonds9

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

2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11475461) has the molecular formula C19H18Cl2O4S and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11475461
Molecular FormulaC19H18Cl2O4S
Molecular Weight413.32 g/mol
Exact Mass412.03
IUPAC Name2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESC=C(COc1ccc(Cl)cc1Cl)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C19H18Cl2O4S/c1-12(9-24-18-5-3-14(20)8-16(18)21)11-26-15-4-6-17(13(2)7-15)25-10-19(22)23/h3-8H,1,9-11H2,2H3,(H,22,23)
InChIKeyOLGNBQZBFBUDQJ-UHFFFAOYSA-N
XLogP5.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.49
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-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 11475461) is 2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is C=C(COc1ccc(Cl)cc1Cl)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is OLGNBQZBFBUDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O4S/c1-12(9-24-18-5-3-14(20)8-16(18)21)11-26-15-4-6-17(13(2)7-15)25-10-19(22)23/h3-8H,1,9-11H2,2H3,(H,22,23).
What are the key properties of 2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 413.32 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11475461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).