5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

C28H21NO6 — CID 5039427

IUPAC5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCCOc1cccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1
InChIInChI=1S/C28H21NO6/c1-2-34-18-12-8-11-17(15-18)29-26(32)21-22(27(29)33)28(35-23(21)16-9-4-3-5-10-16)24(30)19-13-6-7-14-20(19)25(28)31/h3-15,21-23H,2H2,1H3
InChIKeyUHNCJMHDKQCZEL-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.78
Rot. Bonds4

About 5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone

5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 5039427) has the molecular formula C28H21NO6 and a molecular weight of 467.48 g/mol. Its IUPAC name is 5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID5039427
Molecular FormulaC28H21NO6
Molecular Weight467.48 g/mol
Exact Mass467.14
IUPAC Name5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCCOc1cccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1
InChIInChI=1S/C28H21NO6/c1-2-34-18-12-8-11-17(15-18)29-26(32)21-22(27(29)33)28(35-23(21)16-9-4-3-5-10-16)24(30)19-13-6-7-14-20(19)25(28)31/h3-15,21-23H,2H2,1H3
InChIKeyUHNCJMHDKQCZEL-UHFFFAOYSA-N
XLogP3.78
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,3aR,6aS)-5-(3-methoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51580202
(1R,3aS,6aS)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98169553
(1S,3aR,6aR)-1,5-diphenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7073029
(1R,3aS,6aR)-1-phenyl-5-[3-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 1363206
(1S,3aR,6aR)-5-(3,5-dichlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7123076
(1R,3aR,6aR)-1-(4-ethylphenyl)-5-(3-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 51579530
(1R,3aR,6aS)-5-(4-methylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 92512555
5-(4-methylphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 3565145
ethyl 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoate
CID 3416850
ethyl 4-[(1R,3aR,6aS)-1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl]benzoate
CID 92538675
(1R,3aR,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 6580255
(1S,3aS,6aR)-1-(4-chlorophenyl)-5-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 11431035

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of 5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 5039427) is 5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for 5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for 5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CCOc1cccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1.
What is the InChIKey of 5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is UHNCJMHDKQCZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO6/c1-2-34-18-12-8-11-17(15-18)29-26(32)21-22(27(29)33)28(35-23(21)16-9-4-3-5-10-16)24(30)19-13-6-7-14-20(19)25(28)31/h3-15,21-23H,2H2,1H3.
What are the key properties of 5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 467.48 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 5039427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).