(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C28H21Cl4NO8S — CID 126186149

IUPAC(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(Cl)cc1Cl)N1C(=O)c2ccc(C(=O)OCc3ccc(Cl)cc3Cl)cc2C1=O
InChIInChI=1S/C28H21Cl4NO8S/c1-42(38,39)9-8-24(28(37)41-14-17-3-6-19(30)12-23(17)32)33-25(34)20-7-4-15(10-21(20)26(33)35)27(36)40-13-16-2-5-18(29)11-22(16)31/h2-7,10-12,24H,8-9,13-14H2,1H3/t24-/m0/s1
InChIKeyPAIMWEYTXGNQOE-DEOSSOPVSA-N
MW673.35 g/mol
LogP5.80
Rot. Bonds10

About (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate

(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126186149) has the molecular formula C28H21Cl4NO8S and a molecular weight of 673.35 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID126186149
Molecular FormulaC28H21Cl4NO8S
Molecular Weight673.35 g/mol
Exact Mass670.97
IUPAC Name(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(Cl)cc1Cl)N1C(=O)c2ccc(C(=O)OCc3ccc(Cl)cc3Cl)cc2C1=O
InChIInChI=1S/C28H21Cl4NO8S/c1-42(38,39)9-8-24(28(37)41-14-17-3-6-19(30)12-23(17)32)33-25(34)20-7-4-15(10-21(20)26(33)35)27(36)40-13-16-2-5-18(29)11-22(16)31/h2-7,10-12,24H,8-9,13-14H2,1H3/t24-/m0/s1
InChIKeyPAIMWEYTXGNQOE-DEOSSOPVSA-N
XLogP5.80
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.35
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

(4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126184651
(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 19615457
phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186559
[2-(4-bromophenyl)-2-oxoethyl] 2-[(2S)-1-[2-(4-bromophenyl)-2-oxoethoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126185736
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126184662
(2,4-dichlorophenyl)methyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18285008
2-[(1R)-1-carboxy-3-methylsulfonylpropyl]-1,3-dioxoisoindole-5-carboxylic acid
CID 2191194
[2-(3-nitrophenyl)-2-oxoethyl] 2-[(2R)-4-methylsulfonyl-1-[2-(3-nitrophenyl)-2-oxoethoxy]-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186846
(2,4-dichlorophenyl)methyl 3-amino-4-chlorobenzoate
CID 16578139
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126189145
[4-[2-[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxyacetyl]phenyl] benzoate
CID 126182925
(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533806

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 126186149) is (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is CS(=O)(=O)CC[C@@H](C(=O)OCc1ccc(Cl)cc1Cl)N1C(=O)c2ccc(C(=O)OCc3ccc(Cl)cc3Cl)cc2C1=O.
What is the InChIKey of (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PAIMWEYTXGNQOE-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H21Cl4NO8S/c1-42(38,39)9-8-24(28(37)41-14-17-3-6-19(30)12-23(17)32)33-25(34)20-7-4-15(10-21(20)26(33)35)27(36)40-13-16-2-5-18(29)11-22(16)31/h2-7,10-12,24H,8-9,13-14H2,1H3/t24-/m0/s1.
What are the key properties of (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 673.35 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126186149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).