2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate

C19H21NO7 — CID 163556292

IUPAC2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1C(=O)C2C3C=CC(COC(=O)C(=C)C)(O3)C2C1=O
InChIInChI=1S/C19H21NO7/c1-10(2)17(23)25-8-7-20-15(21)13-12-5-6-19(27-12,14(13)16(20)22)9-26-18(24)11(3)4/h5-6,12-14H,1,3,7-9H2,2,4H3
InChIKeyFNIMVTBCMOYZPY-UHFFFAOYSA-N
MW375.38 g/mol
LogP0.53
Rot. Bonds7

About 2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate

2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate (PubChem CID 163556292) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate
PubChem CID163556292
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN1C(=O)C2C3C=CC(COC(=O)C(=C)C)(O3)C2C1=O
InChIInChI=1S/C19H21NO7/c1-10(2)17(23)25-8-7-20-15(21)13-12-5-6-19(27-12,14(13)16(20)22)9-26-18(24)11(3)4/h5-6,12-14H,1,3,7-9H2,2,4H3
InChIKeyFNIMVTBCMOYZPY-UHFFFAOYSA-N
XLogP0.53
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1,3-dioxo-2-(2-phosphonooxyethyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate
CID 89432074
5-[(4R)-7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]pentanoic acid
CID 89432107
[1,3-dioxo-2-[2-(2-phosphonooxyethoxy)ethyl]-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate
CID 89432046
(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
CID 176825630
[1,3-dioxo-2-(10-phosphonooxydecyl)-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl 2-methylprop-2-enoate;3-[1,3-dioxo-7-(prop-2-enoyloxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]propylphosphonic acid;11-[[2-[3-(3-methylbuta-1,3-dien-2-yloxy)propyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]undecyl dihydrogen phosphate;2-[2-[2-(2-methylprop-2-enoylamino)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;2-[2-[2-(2-methylprop-2-enoyloxy)ethyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]ethylphosphonic acid;9-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]nonylphosphonic acid
CID 161200193
[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 23938673
2-ethyl-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione;methane
CID 158096483
[(3aS,4S,7R,7aR)-1,3-dioxo-2-pyridin-3-yl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126300697
[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate
CID 101391979
[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126304367
[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294302
[(3aS,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294305

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate (CID 163556292) is 2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN1C(=O)C2C3C=CC(COC(=O)C(=C)C)(O3)C2C1=O.
What is the InChIKey of 2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate?
The InChIKey is FNIMVTBCMOYZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-10(2)17(23)25-8-7-20-15(21)13-12-5-6-19(27-12,14(13)16(20)22)9-26-18(24)11(3)4/h5-6,12-14H,1,3,7-9H2,2,4H3.
What are the key properties of 2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate?
2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate has a molecular weight of 375.38 g/mol, XLogP of 0.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-methylprop-2-enoyloxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163556292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).