(3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C20H19NO6 — CID 2490934

IUPAC(3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C20H19NO6/c1-20(2,3)16(22)11-27-19(25)12-6-7-14-15(9-12)18(24)21(17(14)23)10-13-5-4-8-26-13/h4-9H,10-11H2,1-3H3
InChIKeyQPIYLTVRWRQDFN-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.85
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

(3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2490934) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2490934
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C20H19NO6/c1-20(2,3)16(22)11-27-19(25)12-6-7-14-15(9-12)18(24)21(17(14)23)10-13-5-4-8-26-13/h4-9H,10-11H2,1-3H3
InChIKeyQPIYLTVRWRQDFN-UHFFFAOYSA-N
XLogP2.85
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

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Related Compounds

2-[(Furan-2-yl)methyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 887709
Methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carboxylate
CID 2628319
2-butyl-N-(furan-2-ylmethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 2667282
[2-(Furan-2-ylmethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2715190
2-[(Furan-2-ylmethyl)amino]-2-oxoethyl 3,4-dimethylbenzoate
CID 2715806
methyl 5-[(1,3-dioxooctahydro-2H-isoindol-2-yl)methyl]furan-2-carboxylate
CID 2909343
N-(furan-2-ylmethyl)-N-[3-(furan-2-yl)-3-(4-methylphenyl)propyl]propanamide
CID 2929761
N-(furan-2-ylmethyl)-2-(2-methoxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 2974655
2-ethyl-N-(2-furylmethyl)-1,3-dioxoisoindoline-5-carboxamide
CID 4367205
N-(furan-2-ylmethyl)-2-(3-methoxypropyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 664218
4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphthalen-2-ylmethyl)-furan-2-carbonyl]-amino}-methyl)-cyclohexanecarboxylic acid ethyl ester
CID 21046387
2-(2-furylmethyl)-1H-isoindole-1,3(2H)-dione
CID 758210

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 2490934) is (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is CC(C)(C)C(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is QPIYLTVRWRQDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c1-20(2,3)16(22)11-27-19(25)12-6-7-14-15(9-12)18(24)21(17(14)23)10-13-5-4-8-26-13/h4-9H,10-11H2,1-3H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
(3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 369.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2490934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).