4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate

C19H21NO8 — CID 138566980

IUPAC4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate
SMILESCC(C)C(=O)OCCOC(=O)CCC(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H21NO8/c1-12(2)19(25)27-10-9-26-15(21)7-8-16(22)28-11-20-17(23)13-5-3-4-6-14(13)18(20)24/h3-6,12H,7-11H2,1-2H3
InChIKeyHYYGUGAMIODIMU-UHFFFAOYSA-N
MW391.38 g/mol
LogP1.31
Rot. Bonds9

About 4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate

4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate (PubChem CID 138566980) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate
PubChem CID138566980
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Name4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate
SMILESCC(C)C(=O)OCCOC(=O)CCC(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H21NO8/c1-12(2)19(25)27-10-9-26-15(21)7-8-16(22)28-11-20-17(23)13-5-3-4-6-14(13)18(20)24/h3-6,12H,7-11H2,1-2H3
InChIKeyHYYGUGAMIODIMU-UHFFFAOYSA-N
XLogP1.31
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-methylpropanoate
CID 164850701
(1,3-dioxoisoindol-2-yl)methyl 3-(2-ethoxyphenyl)propanoate
CID 7524606
(1,3-dioxoisoindol-2-yl)methyl 2-bromo-3-methylbutanoate
CID 54296614
(1,3-dioxoisoindol-2-yl)methyl 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399927
(1,3-dioxoisoindol-2-yl)methyl 3-(1H-indol-3-yl)propanoate
CID 5207428
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
(1,3-dioxoisoindol-2-yl)methyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 2400973
(1,3-dioxoisoindol-2-yl)methyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 9111775
2-phenoxyethyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4682406
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(4-ethoxyphenyl)propanoate
CID 19226189

Frequently Asked Questions

What is the IUPAC name of 4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate (CID 138566980) is 4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate is CC(C)C(=O)OCCOC(=O)CCC(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate?
The InChIKey is HYYGUGAMIODIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO8/c1-12(2)19(25)27-10-9-26-15(21)7-8-16(22)28-11-20-17(23)13-5-3-4-6-14(13)18(20)24/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate?
4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate has a molecular weight of 391.38 g/mol, XLogP of 1.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(1,3-dioxoisoindol-2-yl)methyl] 1-O-[2-(2-methylpropanoyloxy)ethyl] butanedioate is sourced from PubChem (CID 138566980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).