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

C28H23Cl2NO8S — CID 126184651

IUPAC(4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCS(=O)(=O)CC[C@H](C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccc(C(=O)OCc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C28H23Cl2NO8S/c1-40(36,37)13-12-24(28(35)39-16-18-4-9-21(30)10-5-18)31-25(32)22-11-6-19(14-23(22)26(31)33)27(34)38-15-17-2-7-20(29)8-3-17/h2-11,14,24H,12-13,15-16H2,1H3/t24-/m1/s1
InChIKeyLTLXWZJKOMIADY-XMMPIXPASA-N
MW604.46 g/mol
LogP4.49
Rot. Bonds10

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

(4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126184651) has the molecular formula C28H23Cl2NO8S and a molecular weight of 604.46 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID126184651
Molecular FormulaC28H23Cl2NO8S
Molecular Weight604.46 g/mol
Exact Mass603.05
IUPAC Name(4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCS(=O)(=O)CC[C@H](C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccc(C(=O)OCc3ccc(Cl)cc3)cc2C1=O
InChIInChI=1S/C28H23Cl2NO8S/c1-40(36,37)13-12-24(28(35)39-16-18-4-9-21(30)10-5-18)31-25(32)22-11-6-19(14-23(22)26(31)33)27(34)38-15-17-2-7-20(29)8-3-17/h2-11,14,24H,12-13,15-16H2,1H3/t24-/m1/s1
InChIKeyLTLXWZJKOMIADY-XMMPIXPASA-N
XLogP4.49
TPSA124.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 19615457
(2,4-dichlorophenyl)methyl 2-[(2S)-1-[(2,4-dichlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186149
phenacyl 2-[(2S)-4-methylsulfonyl-1-oxo-1-phenacyloxybutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 126186559
(4-nitrophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 19590647
[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-[(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-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126184662
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126189145
(4-tert-butylphenyl)methyl 2-butan-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3514280
(4-chlorophenyl)methyl 4-(methylsulfonylmethyl)benzoate
CID 7753128
(3,4-dichlorophenyl)methyl 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 4306155

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 126184651) is (4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is CS(=O)(=O)CC[C@H](C(=O)OCc1ccc(Cl)cc1)N1C(=O)c2ccc(C(=O)OCc3ccc(Cl)cc3)cc2C1=O.
What is the InChIKey of (4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LTLXWZJKOMIADY-XMMPIXPASA-N. The full InChI is InChI=1S/C28H23Cl2NO8S/c1-40(36,37)13-12-24(28(35)39-16-18-4-9-21(30)10-5-18)31-25(32)22-11-6-19(14-23(22)26(31)33)27(34)38-15-17-2-7-20(29)8-3-17/h2-11,14,24H,12-13,15-16H2,1H3/t24-/m1/s1.
What are the key properties of (4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
(4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 604.46 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 2-[(2R)-1-[(4-chlorophenyl)methoxy]-4-methylsulfonyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126184651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).