2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C19H21NO3 — CID 155620147

IUPAC2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCC(C)c1ccc(CN2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIInChI=1S/C19H21NO3/c1-3-11(2)13-6-4-12(5-7-13)10-20-18(21)16-14-8-9-15(23-14)17(16)19(20)22/h4-9,11,14-17H,3,10H2,1-2H3
InChIKeyCLZKQJXGFOCUFH-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.64
Rot. Bonds4

About 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 155620147) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID155620147
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCCC(C)c1ccc(CN2C(=O)C3C4C=CC(O4)C3C2=O)cc1
InChIInChI=1S/C19H21NO3/c1-3-11(2)13-6-4-12(5-7-13)10-20-18(21)16-14-8-9-15(23-14)17(16)19(20)22/h4-9,11,14-17H,3,10H2,1-2H3
InChIKeyCLZKQJXGFOCUFH-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,4R,7R,7aS)-2-benzyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 99173411
(4S,7R)-2-[[3,5-bis[[(4R,7S)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]methyl]phenyl]methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 101398134
2-[2-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)propyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 14946751
2,5-bis[(4-butan-2-ylphenyl)methyl]-1,4-diphenylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 54573953
1-[(4-butan-2-ylphenyl)methyl]pyridin-2-one
CID 130348251
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
(1S,2R,6S,7R)-4-[[4-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722034
(1R,2R,6S,7R)-4-[[4-[[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]phenyl]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98096748
(3aS,4R,7S,7aR)-2-(2-methoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 89448370
2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 137482807
(3aS,4S,7R,7aR)-2-[2-(3,4-dimethoxyphenyl)ethyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 7273412
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 155620147) is 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CCC(C)c1ccc(CN2C(=O)C3C4C=CC(O4)C3C2=O)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CLZKQJXGFOCUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-3-11(2)13-6-4-12(5-7-13)10-20-18(21)16-14-8-9-15(23-14)17(16)19(20)22/h4-9,11,14-17H,3,10H2,1-2H3.
What are the key properties of 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 311.38 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)methyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 155620147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).