[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C30H25Cl2N3O8 — CID 99656935

IUPAC[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)C3=O)cc1Cl
InChIInChI=1S/C30H25Cl2N3O8/c1-15-4-7-19(11-23(15)31)33-25(36)13-42-29(40)17(3)35-27(38)21-9-6-18(10-22(21)28(35)39)30(41)43-14-26(37)34-20-8-5-16(2)24(32)12-20/h4-12,17H,13-14H2,1-3H3,(H,33,36)(H,34,37)/t17-/m0/s1
InChIKeyDPJPJHSIYOLWAU-KRWDZBQOSA-N
MW626.45 g/mol
LogP4.57
Rot. Bonds9

About [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 99656935) has the molecular formula C30H25Cl2N3O8 and a molecular weight of 626.45 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
PubChem CID99656935
Molecular FormulaC30H25Cl2N3O8
Molecular Weight626.45 g/mol
Exact Mass625.10
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)C3=O)cc1Cl
InChIInChI=1S/C30H25Cl2N3O8/c1-15-4-7-19(11-23(15)31)33-25(36)13-42-29(40)17(3)35-27(38)21-9-6-18(10-22(21)28(35)39)30(41)43-14-26(37)34-20-8-5-16(2)24(32)12-20/h4-12,17H,13-14H2,1-3H3,(H,33,36)(H,34,37)/t17-/m0/s1
InChIKeyDPJPJHSIYOLWAU-KRWDZBQOSA-N
XLogP4.57
TPSA148.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 99656936
[2-(4-methylanilino)-2-oxoethyl] 2-[(2R)-1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905146
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 7905163
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 1,3-dioxo-2-[(2S)-1-oxo-1-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]propan-2-yl]isoindole-5-carboxylate
CID 99656995
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4802544
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4803648
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 98431410
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175739
[2-(4-methylanilino)-2-oxoethyl] 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1179094
[2-(3,4-dichloroanilino)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510733
[2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 3642268

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 99656935) is [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@@H](C)C(=O)OCC(=O)Nc2ccc(C)c(Cl)c2)C3=O)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DPJPJHSIYOLWAU-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H25Cl2N3O8/c1-15-4-7-19(11-23(15)31)33-25(36)13-42-29(40)17(3)35-27(38)21-9-6-18(10-22(21)28(35)39)30(41)43-14-26(37)34-20-8-5-16(2)24(32)12-20/h4-12,17H,13-14H2,1-3H3,(H,33,36)(H,34,37)/t17-/m0/s1.
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate?
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 626.45 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(2S)-1-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-1-oxopropan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 99656935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).