2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate

C18H15NO6 — CID 33271142

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO6/c1-10-9-14(20)25-11(2)15(10)18(23)24-8-7-19-16(21)12-5-3-4-6-13(12)17(19)22/h3-6,9H,7-8H2,1-2H3
InChIKeyQIOWTUBMLGJZLS-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.71
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 33271142) has the molecular formula C18H15NO6 and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID33271142
Molecular FormulaC18H15NO6
Molecular Weight341.32 g/mol
Exact Mass341.09
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H15NO6/c1-10-9-14(20)25-11(2)15(10)18(23)24-8-7-19-16(21)12-5-3-4-6-13(12)17(19)22/h3-6,9H,7-8H2,1-2H3
InChIKeyQIOWTUBMLGJZLS-UHFFFAOYSA-N
XLogP1.71
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethylbenzoate
CID 2544102
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylfuran-3-carboxylate
CID 16531504
2-(1,3-dioxoisoindol-2-yl)ethyl 6-methyl-4-oxochromene-2-carboxylate
CID 27706048
2-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2691155
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275061
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
CID 2504001
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
2-(1,3-dioxoisoindol-2-yl)ethyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175518

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 33271142) is 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1cc(=O)oc(C)c1C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is QIOWTUBMLGJZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO6/c1-10-9-14(20)25-11(2)15(10)18(23)24-8-7-19-16(21)12-5-3-4-6-13(12)17(19)22/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 33271142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).