ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

C24H20N2O6 — CID 3277741

IUPACethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1
InChIInChI=1S/C24H20N2O6/c1-2-30-24(29)15-10-12-16(13-11-15)25-22(27)19-20(18-9-6-14-31-18)26(32-21(19)23(25)28)17-7-4-3-5-8-17/h3-14,19-21H,2H2,1H3
InChIKeyRMZWPBIXXJEQBB-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.51
Rot. Bonds5

About ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate

ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (PubChem CID 3277741) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
PubChem CID3277741
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Nameethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1
InChIInChI=1S/C24H20N2O6/c1-2-30-24(29)15-10-12-16(13-11-15)25-22(27)19-20(18-9-6-14-31-18)26(32-21(19)23(25)28)17-7-4-3-5-8-17/h3-14,19-21H,2H2,1H3
InChIKeyRMZWPBIXXJEQBB-UHFFFAOYSA-N
XLogP3.51
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The IUPAC name of ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate (CID 3277741) is ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The canonical SMILES for ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccco4)C3C2=O)cc1.
What is the InChIKey of ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
The InChIKey is RMZWPBIXXJEQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-2-30-24(29)15-10-12-16(13-11-15)25-22(27)19-20(18-9-6-14-31-18)26(32-21(19)23(25)28)17-7-4-3-5-8-17/h3-14,19-21H,2H2,1H3.
What are the key properties of ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate?
ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate has a molecular weight of 432.43 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(furan-2-yl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate is sourced from PubChem (CID 3277741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).