[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

C23H27NO7S — CID 38130906

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1
InChIInChI=1S/C23H27NO7S/c1-29-18-8-11-20(22(15-18)30-2)21(25)16-31-23(26)12-7-17-5-9-19(10-6-17)32(27,28)24-13-3-4-14-24/h5-6,8-11,15H,3-4,7,12-14,16H2,1-2H3
InChIKeyVIZOXYAWIQYMBS-UHFFFAOYSA-N
MW461.54 g/mol
LogP2.85
Rot. Bonds10

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (PubChem CID 38130906) has the molecular formula C23H27NO7S and a molecular weight of 461.54 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
PubChem CID38130906
Molecular FormulaC23H27NO7S
Molecular Weight461.54 g/mol
Exact Mass461.15
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
SMILESCOc1ccc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1
InChIInChI=1S/C23H27NO7S/c1-29-18-8-11-20(22(15-18)30-2)21(25)16-31-23(26)12-7-17-5-9-19(10-6-17)32(27,28)24-13-3-4-14-24/h5-6,8-11,15H,3-4,7,12-14,16H2,1-2H3
InChIKeyVIZOXYAWIQYMBS-UHFFFAOYSA-N
XLogP2.85
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 23853273
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23909862
(4-methoxy-2-nitrophenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55340942
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 30791844
(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 8789866
1-(6-methoxy-2-methylquinolin-3-yl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 158717893
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55358005
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 27137679
[2-(2-methoxyphenyl)-2-oxoethyl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 31154587
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 3529187
2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130843
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate (CID 38130906) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is COc1ccc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is VIZOXYAWIQYMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO7S/c1-29-18-8-11-20(22(15-18)30-2)21(25)16-31-23(26)12-7-17-5-9-19(10-6-17)32(27,28)24-13-3-4-14-24/h5-6,8-11,15H,3-4,7,12-14,16H2,1-2H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 461.54 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 38130906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).