2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid

C20H23ClO5S — CID 90824105

IUPAC2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCCOC(CCSc1ccc(OCC(=O)O)c(C)c1)c1cc(Cl)ccc1O
InChIInChI=1S/C20H23ClO5S/c1-3-25-19(16-11-14(21)4-6-17(16)22)8-9-27-15-5-7-18(13(2)10-15)26-12-20(23)24/h4-7,10-11,19,22H,3,8-9,12H2,1-2H3,(H,23,24)
InChIKeyMBVCQIKILAFUKB-UHFFFAOYSA-N
MW410.92 g/mol
LogP5.08
Rot. Bonds10

About 2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid

2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid (PubChem CID 90824105) has the molecular formula C20H23ClO5S and a molecular weight of 410.92 g/mol. Its IUPAC name is 2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid
PubChem CID90824105
Molecular FormulaC20H23ClO5S
Molecular Weight410.92 g/mol
Exact Mass410.10
IUPAC Name2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid
SMILESCCOC(CCSc1ccc(OCC(=O)O)c(C)c1)c1cc(Cl)ccc1O
InChIInChI=1S/C20H23ClO5S/c1-3-25-19(16-11-14(21)4-6-17(16)22)8-9-27-15-5-7-18(13(2)10-15)26-12-20(23)24/h4-7,10-11,19,22H,3,8-9,12H2,1-2H3,(H,23,24)
InChIKeyMBVCQIKILAFUKB-UHFFFAOYSA-N
XLogP5.08
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-Chloro-2-((2-fluoro-5-(propylsulfonyl)phenyl)ethynyl)phenoxy)acetic acid
CID 56589600
(4-Chloro-2-((2-methyl-5-(propylsulfonyl)phenyl)ethynyl)phenoxy)acetic acid
CID 46853755
2-(5-Chloro-4''-(ethylsulfonyl)-2''-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 11189402
2-[4-[2-[(4-Chlorophenoxy)methyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 11211156
{[5-Chloro-4'-(ethylsulfonyl)biphenyl-2-yl]oxy}acetic acid
CID 11325699
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-[(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-(2-methyl-5-propylsulfonylphenyl)ethynyl]phenoxy]pentanoic acid
CID 46865524
2-[4-Chloro-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865874
(4-Chloro-2-{[5-(isopropylsulfonyl)-2-methylphenyl]ethynyl}phenoxy)acetic acid
CID 46865973

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid (CID 90824105) is 2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid is CCOC(CCSc1ccc(OCC(=O)O)c(C)c1)c1cc(Cl)ccc1O.
What is the InChIKey of 2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid?
The InChIKey is MBVCQIKILAFUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO5S/c1-3-25-19(16-11-14(21)4-6-17(16)22)8-9-27-15-5-7-18(13(2)10-15)26-12-20(23)24/h4-7,10-11,19,22H,3,8-9,12H2,1-2H3,(H,23,24).
What are the key properties of 2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid?
2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid has a molecular weight of 410.92 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(5-chloro-2-hydroxyphenyl)-3-ethoxypropyl]sulfanyl-2-methylphenoxy]acetic acid is sourced from PubChem (CID 90824105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).