4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid

C22H25ClO8S — CID 168958541

IUPAC4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid
SMILESCCCC(=O)c1ccc(OCCS(=O)(=O)CCOc2ccc(C(=O)O)c(Cl)c2)c(C)c1O
InChIInChI=1S/C22H25ClO8S/c1-3-4-19(24)17-7-8-20(14(2)21(17)25)31-10-12-32(28,29)11-9-30-15-5-6-16(22(26)27)18(23)13-15/h5-8,13,25H,3-4,9-12H2,1-2H3,(H,26,27)
InChIKeyZTARCJQHNDQJMC-UHFFFAOYSA-N
MW484.95 g/mol
LogP3.91
Rot. Bonds12

About 4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid

4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid (PubChem CID 168958541) has the molecular formula C22H25ClO8S and a molecular weight of 484.95 g/mol. Its IUPAC name is 4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid
PubChem CID168958541
Molecular FormulaC22H25ClO8S
Molecular Weight484.95 g/mol
Exact Mass484.10
IUPAC Name4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid
SMILESCCCC(=O)c1ccc(OCCS(=O)(=O)CCOc2ccc(C(=O)O)c(Cl)c2)c(C)c1O
InChIInChI=1S/C22H25ClO8S/c1-3-4-19(24)17-7-8-20(14(2)21(17)25)31-10-12-32(28,29)11-9-30-15-5-6-16(22(26)27)18(23)13-15/h5-8,13,25H,3-4,9-12H2,1-2H3,(H,26,27)
InChIKeyZTARCJQHNDQJMC-UHFFFAOYSA-N
XLogP3.91
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.95
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-(4-butanoyl-3-hydroxy-2-methylphenoxy)pentoxy]-2-methylbenzoic acid
CID 168958478
2-fluoro-5-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]benzoic acid
CID 90643902
2-fluoro-4-(2-propylsulfonylethoxy)benzoic acid
CID 107675513
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzoic acid
CID 168958353
1-[2-chloro-4-(2,3-dihydroxypropoxy)phenyl]butan-1-one
CID 154112180
3-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethoxy]ethylamino]benzoic acid
CID 168958338
2-[2-(3-amino-3-oxopropyl)sulfonylethoxy]-4-chlorobenzoic acid
CID 61379644
2-hydroxy-3-methyl-4-[3-(4-methylphenyl)sulfonylpropoxy]benzoic acid
CID 54061552
3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid
CID 70366860
ethyl 2-chloro-4-propoxybenzoate
CID 82551799

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid?
The IUPAC name of 4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid (CID 168958541) is 4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid.
What is the SMILES notation for 4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid?
The canonical SMILES for 4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid is CCCC(=O)c1ccc(OCCS(=O)(=O)CCOc2ccc(C(=O)O)c(Cl)c2)c(C)c1O.
What is the InChIKey of 4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid?
The InChIKey is ZTARCJQHNDQJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClO8S/c1-3-4-19(24)17-7-8-20(14(2)21(17)25)31-10-12-32(28,29)11-9-30-15-5-6-16(22(26)27)18(23)13-15/h5-8,13,25H,3-4,9-12H2,1-2H3,(H,26,27).
What are the key properties of 4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid?
4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid has a molecular weight of 484.95 g/mol, XLogP of 3.91, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-butanoyl-3-hydroxy-2-methylphenoxy)ethylsulfonyl]ethoxy]-2-chlorobenzoic acid is sourced from PubChem (CID 168958541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).