Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate

C24H20N2O8 — CID 272868

IUPACdimethyl 2,5-bis(1,3-dioxoisoindol-2-yl)hexanedioate
SMILESCOC(=O)C(CCC(C(=O)OC)N1C(=O)C2=CC=CC=C2C1=O)N3C(=O)C4=CC=CC=C4C3=O
InChIInChI=1S/C24H20N2O8/c1-33-23(31)17(25-19(27)13-7-3-4-8-14(13)20(25)28)11-12-18(24(32)34-2)26-21(29)15-9-5-6-10-16(15)22(26)30/h3-10,17-18H,11-12H2,1-2H3
InChIKeyWCLYVNPYCVTHFL-UHFFFAOYSA-N
MW464.40 g/mol
LogP2.20
Rot. Bonds9

About Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate

Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate (PubChem CID 272868) has the molecular formula C24H20N2O8 and a molecular weight of 464.40 g/mol. Its IUPAC name is dimethyl 2,5-bis(1,3-dioxoisoindol-2-yl)hexanedioate.

Molecular Properties

Compound NameDimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate
PubChem CID272868
Molecular FormulaC24H20N2O8
Molecular Weight464.40 g/mol
Exact Mass464.12
IUPAC Namedimethyl 2,5-bis(1,3-dioxoisoindol-2-yl)hexanedioate
SMILESCOC(=O)C(CCC(C(=O)OC)N1C(=O)C2=CC=CC=C2C1=O)N3C(=O)C4=CC=CC=C4C3=O
InChIInChI=1S/C24H20N2O8/c1-33-23(31)17(25-19(27)13-7-3-4-8-14(13)20(25)28)11-12-18(24(32)34-2)26-21(29)15-9-5-6-10-16(15)22(26)30/h3-10,17-18H,11-12H2,1-2H3
InChIKeyWCLYVNPYCVTHFL-UHFFFAOYSA-N
XLogP2.20
TPSA127.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity781

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 52.20
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

N-Phthaloyl-DL-phenylalanine
CID 227754
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
2-Phthalimidobutyrolactone
CID 2783926
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207
2,2'-(Oxybis(ethane-2,1-diyl))bis(isoindoline-1,3-dione)
CID 247817
Methyl 2-phthalimidoacetate
CID 277790
methyl (2S,3S)-8-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(4-iodophenyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71458021
cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
(2-Oxo-2-piperidin-1-ylethyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4306811
1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44386281
N-Phthaloylalanine methyl ester
CID 599930
2-Phthalimidoadipic acid
CID 336008

Frequently Asked Questions

What is the IUPAC name of Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate?
The IUPAC name of Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate (CID 272868) is dimethyl 2,5-bis(1,3-dioxoisoindol-2-yl)hexanedioate.
What is the SMILES notation for Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate?
The canonical SMILES for Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate is COC(=O)C(CCC(C(=O)OC)N1C(=O)C2=CC=CC=C2C1=O)N3C(=O)C4=CC=CC=C4C3=O.
What is the InChIKey of Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate?
The InChIKey is WCLYVNPYCVTHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8/c1-33-23(31)17(25-19(27)13-7-3-4-8-14(13)20(25)28)11-12-18(24(32)34-2)26-21(29)15-9-5-6-10-16(15)22(26)30/h3-10,17-18H,11-12H2,1-2H3.
What are the key properties of Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate?
Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate has a molecular weight of 464.40 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Dimethyl 2,5-bis(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)hexanedioate is sourced from PubChem (CID 272868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).