2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

C19H18Cl2O4S — CID 11475460

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

About 2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 11475460) has the molecular formula C19H18Cl2O4S and a molecular weight of 413.32 g/mol. Its IUPAC name is 2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID11475460
Molecular FormulaC19H18Cl2O4S
Molecular Weight413.32 g/mol
Exact Mass412.03
IUPAC Name2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
SMILESC=C(COc1ccc(Cl)c(Cl)c1)CSc1ccc(OCC(=O)O)c(C)c1
InChIInChI=1S/C19H18Cl2O4S/c1-12(9-24-14-3-5-16(20)17(21)8-14)11-26-15-4-6-18(13(2)7-15)25-10-19(22)23/h3-8H,1,9-11H2,2H3,(H,22,23)
InChIKeyJSZSRNPZWFJABY-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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Related Compounds

(4-Chloro-2-((2-fluoro-5-(propylsulfonyl)phenyl)ethynyl)phenoxy)acetic acid
CID 56589600
2-[4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11211156
2-[4-[2-[(4-Methoxyphenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11280270
2-(5-Chloro-4''-(ethylsulfonyl)-2''-methylbiphenyl-2-yloxy)acetic acid
CID 11326126
2-[2-Methyl-4-[2-(phenoxymethyl)prop-2-enylsulfanyl]phenoxy]acetic acid
CID 11405204
2-[4-[2-[(2,4-Dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11475461
2-(4-(4-(4-(Trifluoromethyl)benzyloxy)benzylthio)-5-chloro-2-methylphenoxy)acetic acid
CID 22280073
2-[4-Chloro-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865874
2-[4-Chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
2-[4-Chloro-2-[2-(2-chloro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46866378
2-[4-Chloro-2-[2-(3-methylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 56594515
[4-Chloro-2-({3-[(3-hydroxypropyl)sulfonyl]phenyl}ethynyl)phenoxy]acetic acid
CID 56594516

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid (CID 11475460) is 2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is C=C(COc1ccc(Cl)c(Cl)c1)CSc1ccc(OCC(=O)O)c(C)c1.
What is the InChIKey of 2-[4-[2-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is JSZSRNPZWFJABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2O4S/c1-12(9-24-14-3-5-16(20)17(21)8-14)11-26-15-4-6-18(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-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[2-[(3,4-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-[(3,4-dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 11475460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).