[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate

C25H23Cl2NO5S — CID 21167436

IUPAC[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(SC3CCCCC3)C2=O)cc1
InChIInChI=1S/C25H23Cl2NO5S/c26-16-8-11-19(20(27)12-16)21(29)14-33-25(32)15-6-9-17(10-7-15)28-23(30)13-22(24(28)31)34-18-4-2-1-3-5-18/h6-12,18,22H,1-5,13-14H2
InChIKeyBMMMQGNUHIFWQV-UHFFFAOYSA-N
MW520.43 g/mol
LogP5.73
Rot. Bonds7

About [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 21167436) has the molecular formula C25H23Cl2NO5S and a molecular weight of 520.43 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID21167436
Molecular FormulaC25H23Cl2NO5S
Molecular Weight520.43 g/mol
Exact Mass519.07
IUPAC Name[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate
SMILESO=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(SC3CCCCC3)C2=O)cc1
InChIInChI=1S/C25H23Cl2NO5S/c26-16-8-11-19(20(27)12-16)21(29)14-33-25(32)15-6-9-17(10-7-15)28-23(30)13-22(24(28)31)34-18-4-2-1-3-5-18/h6-12,18,22H,1-5,13-14H2
InChIKeyBMMMQGNUHIFWQV-UHFFFAOYSA-N
XLogP5.73
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.43
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167772
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167225
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(4,6-diaminopyrimidin-2-yl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21169356
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 23099156
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[[3-cyano-6-(3,4-dichlorophenyl)-2-pyridinyl]sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172914
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170117
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)pyrrolidin-1-yl]benzoate
CID 21171626
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 99725604
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-1,7,8,9,10,10-hexachloro-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 99725605
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[(1R,2S,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 21311336
[2-(2,4-dichlorophenyl)-2-oxoethyl] 1-[(3R)-1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-4-carboxylate
CID 125117436
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-[(6-amino-3,5-dicyano-4-thiophen-3-yl-2-pyridinyl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172667

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate (CID 21167436) is [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate is O=C(OCC(=O)c1ccc(Cl)cc1Cl)c1ccc(N2C(=O)CC(SC3CCCCC3)C2=O)cc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is BMMMQGNUHIFWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2NO5S/c26-16-8-11-19(20(27)12-16)21(29)14-33-25(32)15-6-9-17(10-7-15)28-23(30)13-22(24(28)31)34-18-4-2-1-3-5-18/h6-12,18,22H,1-5,13-14H2.
What are the key properties of [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate?
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 520.43 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-2-oxoethyl] 4-(3-cyclohexylsulfanyl-2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 21167436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).