4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid

C23H22ClNO7S — CID 123989086

IUPAC4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(COc1ccc(CC2SC(=O)CNC2=O)cc1)c1cccc(Cl)c1
InChIInChI=1S/C23H22ClNO7S/c24-16-3-1-2-15(11-16)18(32-21(28)9-8-20(26)27)13-31-17-6-4-14(5-7-17)10-19-23(30)25-12-22(29)33-19/h1-7,11,18-19H,8-10,12-13H2,(H,25,30)(H,26,27)
InChIKeyMYXKXFZSGZSERZ-UHFFFAOYSA-N
MW491.95 g/mol
LogP3.17
Rot. Bonds10

About 4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid

4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 123989086) has the molecular formula C23H22ClNO7S and a molecular weight of 491.95 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
PubChem CID123989086
Molecular FormulaC23H22ClNO7S
Molecular Weight491.95 g/mol
Exact Mass491.08
IUPAC Name4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC(COc1ccc(CC2SC(=O)CNC2=O)cc1)c1cccc(Cl)c1
InChIInChI=1S/C23H22ClNO7S/c24-16-3-1-2-15(11-16)18(32-21(28)9-8-20(26)27)13-31-17-6-4-14(5-7-17)10-19-23(30)25-12-22(29)33-19/h1-7,11,18-19H,8-10,12-13H2,(H,25,30)(H,26,27)
InChIKeyMYXKXFZSGZSERZ-UHFFFAOYSA-N
XLogP3.17
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-(3-chlorophenyl)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid
CID 46911301
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] 4-oxobutanoate
CID 88929414
5-[[4-[2-(3-chlorophenyl)-2-hydroxyethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 46911037
[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100700
[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] heptanoate
CID 71100701
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(3-hydroxyphenyl)ethoxy]methyl benzoate
CID 130308005
[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] formate
CID 88928818
4-[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;4-[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethoxy]-4-oxobutanoic acid;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(3-methoxyphenyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(4-methoxyphenyl)ethyl] hexanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 2,2-dimethylpropanoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-[3-(trifluoromethyl)phenyl]ethyl] 4H-imidazol-1-ium-1-carboxylate
CID 161146184
5-[[4-[(3S)-3-(4-chlorophenoxy)-3-phenylpropoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 127027728
5-[[4-[(2R)-2-(3-fluorophenyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione
CID 71100598
[(1S)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate
CID 46911143
[(1R)-2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-[4-(trifluoromethoxy)phenyl]ethyl] benzoate;hydrochloride
CID 53354230

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid (CID 123989086) is 4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC(COc1ccc(CC2SC(=O)CNC2=O)cc1)c1cccc(Cl)c1.
What is the InChIKey of 4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?
The InChIKey is MYXKXFZSGZSERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO7S/c24-16-3-1-2-15(11-16)18(32-21(28)9-8-20(26)27)13-31-17-6-4-14(5-7-17)10-19-23(30)25-12-22(29)33-19/h1-7,11,18-19H,8-10,12-13H2,(H,25,30)(H,26,27).
What are the key properties of 4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid?
4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 491.95 g/mol, XLogP of 3.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)-2-[4-[(3,6-dioxothiomorpholin-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 123989086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).