2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate

C24H22N2O8 — CID 91126267

IUPAC2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN1C(=O)c2cc3c(cc2C1=O)Cc1c(c(O)n(CCOC(=O)C=C)c1O)C3
InChIInChI=1S/C24H22N2O8/c1-3-19(27)33-7-5-25-21(29)15-9-13-11-17-18(12-14(13)10-16(15)22(25)30)24(32)26(23(17)31)6-8-34-20(28)4-2/h3-4,9-10,31-32H,1-2,5-8,11-12H2
InChIKeyJTYDUPXEVUISCJ-UHFFFAOYSA-N
MW466.45 g/mol
LogP1.45
Rot. Bonds8

About 2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate

2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate (PubChem CID 91126267) has the molecular formula C24H22N2O8 and a molecular weight of 466.45 g/mol. Its IUPAC name is 2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate
PubChem CID91126267
Molecular FormulaC24H22N2O8
Molecular Weight466.45 g/mol
Exact Mass466.14
IUPAC Name2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCN1C(=O)c2cc3c(cc2C1=O)Cc1c(c(O)n(CCOC(=O)C=C)c1O)C3
InChIInChI=1S/C24H22N2O8/c1-3-19(27)33-7-5-25-21(29)15-9-13-11-17-18(12-14(13)10-16(15)22(25)30)24(32)26(23(17)31)6-8-34-20(28)4-2/h3-4,9-10,31-32H,1-2,5-8,11-12H2
InChIKeyJTYDUPXEVUISCJ-UHFFFAOYSA-N
XLogP1.45
TPSA135.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[1,3-dihydroxy-5-[(E)-3-nitroso-3-oxoprop-1-enyl]isoindol-2-yl]-2-phenylethyl] benzoate
CID 136184413
[(2R)-2-[1,3-dihydroxy-5-[(E)-3-nitroso-3-oxoprop-1-enyl]isoindol-2-yl]-2-phenylethyl] benzoate
CID 136184414
2-(1,3-Dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate
CID 54113372
2-(2,5-Dioxo-3-phenylpyrrol-1-yl)ethyl 3-[3-(1,3-dihydroxy-2,7-dimethyl-4,5-dihydroisoindol-5-yl)-2,5-dihydroxypyrrol-1-yl]-5-methylbenzoate
CID 54207153
2-Heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione
CID 91580347
1-[1-[5-(4,8-Dimethylnonyl)-1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl]propan-2-yloxy]propan-2-yl benzoate
CID 123970958
N-acetylimino-1,3-dihydroxy-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 135776333
1,3-dihydroxy-N-(4-methylbenzoyl)imino-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 135815342
ethyl N-[1,3-dihydroxy-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]iminocarbamate
CID 136128321

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate?
The IUPAC name of 2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate (CID 91126267) is 2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate?
The canonical SMILES for 2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate is C=CC(=O)OCCN1C(=O)c2cc3c(cc2C1=O)Cc1c(c(O)n(CCOC(=O)C=C)c1O)C3.
What is the InChIKey of 2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate?
The InChIKey is JTYDUPXEVUISCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O8/c1-3-19(27)33-7-5-25-21(29)15-9-13-11-17-18(12-14(13)10-16(15)22(25)30)24(32)26(23(17)31)6-8-34-20(28)4-2/h3-4,9-10,31-32H,1-2,5-8,11-12H2.
What are the key properties of 2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate?
2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate has a molecular weight of 466.45 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate is sourced from PubChem (CID 91126267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).