2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

C26H17Cl2NO7S — CID 21170024

IUPAC2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H17Cl2NO7S/c27-18-10-7-15(11-19(18)28)20(30)13-36-26(35)14-5-8-16(9-6-14)29-23(31)12-22(24(29)32)37-21-4-2-1-3-17(21)25(33)34/h1-11,22H,12-13H2,(H,33,34)
InChIKeyBRXPFYRDDDIKBI-UHFFFAOYSA-N
MW558.40 g/mol
LogP5.16
Rot. Bonds8

About 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid

2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (PubChem CID 21170024) has the molecular formula C26H17Cl2NO7S and a molecular weight of 558.40 g/mol. Its IUPAC name is 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
PubChem CID21170024
Molecular FormulaC26H17Cl2NO7S
Molecular Weight558.40 g/mol
Exact Mass557.01
IUPAC Name2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H17Cl2NO7S/c27-18-10-7-15(11-19(18)28)20(30)13-36-26(35)14-5-8-16(9-6-14)29-23(31)12-22(24(29)32)37-21-4-2-1-3-17(21)25(33)34/h1-11,22H,12-13H2,(H,33,34)
InChIKeyBRXPFYRDDDIKBI-UHFFFAOYSA-N
XLogP5.16
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.40
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid with MolForge

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Related Compounds

phenacyl 4-[3-(4-chlorophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097853
phenacyl 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 22781859
[2-oxo-2-(4-phenylphenyl)ethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172969
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(4-fluorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172209
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172909
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(azepan-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100373
[2-(4-fluorophenyl)-2-oxoethyl] 4-(2,5-dioxo-3-phenylsulfanylpyrrolidin-1-yl)benzoate
CID 23095789
2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 21167441
phenacyl 4-[3-[[6-(2-chlorophenyl)-3-cyano-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170942
2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 1347483
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21173273
2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 981496

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The IUPAC name of 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid (CID 21170024) is 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is O=C(COC(=O)c1ccc(N2C(=O)CC(Sc3ccccc3C(=O)O)C2=O)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
The InChIKey is BRXPFYRDDDIKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2NO7S/c27-18-10-7-15(11-19(18)28)20(30)13-36-26(35)14-5-8-16(9-6-14)29-23(31)12-22(24(29)32)37-21-4-2-1-3-17(21)25(33)34/h1-11,22H,12-13H2,(H,33,34).
What are the key properties of 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid?
2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid has a molecular weight of 558.40 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 21170024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).