2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid

C20H20Cl2O6S — CID 70583719

IUPAC2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid
SMILESCc1cc(Cl)cc(Sc2cc(Cl)cc(C)c2OC(C)C(=O)O)c1OC(C)C(=O)O
InChIInChI=1S/C20H20Cl2O6S/c1-9-5-13(21)7-15(17(9)27-11(3)19(23)24)29-16-8-14(22)6-10(2)18(16)28-12(4)20(25)26/h5-8,11-12H,1-4H3,(H,23,24)(H,25,26)
InChIKeyBFRRRZSYNOWWNR-UHFFFAOYSA-N
MW459.35 g/mol
LogP5.47
Rot. Bonds8

About 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid

2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid (PubChem CID 70583719) has the molecular formula C20H20Cl2O6S and a molecular weight of 459.35 g/mol. Its IUPAC name is 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid
PubChem CID70583719
Molecular FormulaC20H20Cl2O6S
Molecular Weight459.35 g/mol
Exact Mass458.04
IUPAC Name2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid
SMILESCc1cc(Cl)cc(Sc2cc(Cl)cc(C)c2OC(C)C(=O)O)c1OC(C)C(=O)O
InChIInChI=1S/C20H20Cl2O6S/c1-9-5-13(21)7-15(17(9)27-11(3)19(23)24)29-16-8-14(22)6-10(2)18(16)28-12(4)20(25)26/h5-8,11-12H,1-4H3,(H,23,24)(H,25,26)
InChIKeyBFRRRZSYNOWWNR-UHFFFAOYSA-N
XLogP5.47
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.35
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid with MolForge

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Related Compounds

2-[4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11211156
2-[4-[2-[(3,4-Dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11475460
2-[4-[2-[(2,4-Dichlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11475461
2-[4-Chloro-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865874
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
2-(4-Chloro-2-{[2-fluoro-5-(propylsulfonyl)phenyl]ethynyl}phenoxy)propanoic acid
CID 56595569
2-(4-Chloro-2-{[2-methyl-5-(propylsulfonyl)phenyl]ethynyl}phenoxy)propanoic acid
CID 56595571
2-[4-Chloro-2-[2-(3-methylsulfinylphenyl)ethynyl]phenoxy]acetic acid
CID 56594909
2-[4-Chloro-2-[2-[2-fluoro-5-(2-methoxyethylsulfonyl)phenyl]ethynyl]phenoxy]-3,3-dimethylbutanoic acid
CID 67008017
2-[4-Chloro-2-[2-(2-fluoro-5-propylsulfonylphenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid
CID 67008114
2-[4-Chloro-2-[2-(5-ethylsulfonyl-2-fluorophenyl)ethynyl]phenoxy]-3,3-dimethylbutanoic acid
CID 67008339

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid?
The IUPAC name of 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid (CID 70583719) is 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid.
What is the SMILES notation for 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid?
The canonical SMILES for 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid is Cc1cc(Cl)cc(Sc2cc(Cl)cc(C)c2OC(C)C(=O)O)c1OC(C)C(=O)O.
What is the InChIKey of 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid?
The InChIKey is BFRRRZSYNOWWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2O6S/c1-9-5-13(21)7-15(17(9)27-11(3)19(23)24)29-16-8-14(22)6-10(2)18(16)28-12(4)20(25)26/h5-8,11-12H,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid?
2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid has a molecular weight of 459.35 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-carboxyethoxy)-5-chloro-3-methylphenyl]sulfanyl-4-chloro-6-methylphenoxy]propanoic acid is sourced from PubChem (CID 70583719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).