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

C28H17Cl2NO6 — CID 20739763

IUPAC5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC(=O)c1ccc(N2C(=O)C3C(c4ccc(Cl)c(Cl)c4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIInChI=1S/C28H17Cl2NO6/c1-13(32)14-6-9-16(10-7-14)31-26(35)21-22(27(31)36)28(24(33)17-4-2-3-5-18(17)25(28)34)37-23(21)15-8-11-19(29)20(30)12-15/h2-12,21-23H,1H3
InChIKeyKZEVHWZVNBRNDL-UHFFFAOYSA-N
MW534.35 g/mol
LogP4.89
Rot. Bonds3

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

5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 20739763) has the molecular formula C28H17Cl2NO6 and a molecular weight of 534.35 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID20739763
Molecular FormulaC28H17Cl2NO6
Molecular Weight534.35 g/mol
Exact Mass533.04
IUPAC Name5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC(=O)c1ccc(N2C(=O)C3C(c4ccc(Cl)c(Cl)c4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIInChI=1S/C28H17Cl2NO6/c1-13(32)14-6-9-16(10-7-14)31-26(35)21-22(27(31)36)28(24(33)17-4-2-3-5-18(17)25(28)34)37-23(21)15-8-11-19(29)20(30)12-15/h2-12,21-23H,1H3
InChIKeyKZEVHWZVNBRNDL-UHFFFAOYSA-N
XLogP4.89
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.35
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of 5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 20739763) is 5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for 5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for 5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is CC(=O)c1ccc(N2C(=O)C3C(c4ccc(Cl)c(Cl)c4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is KZEVHWZVNBRNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17Cl2NO6/c1-13(32)14-6-9-16(10-7-14)31-26(35)21-22(27(31)36)28(24(33)17-4-2-3-5-18(17)25(28)34)37-23(21)15-8-11-19(29)20(30)12-15/h2-12,21-23H,1H3.
What are the key properties of 5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 534.35 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-1-(3,4-dichlorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 20739763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).