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

C30H21NO6 — CID 20739764

IUPAC5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC(=O)c1ccc(N2C(=O)C3C(/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIInChI=1S/C30H21NO6/c1-17(32)19-12-14-20(15-13-19)31-28(35)24-23(16-11-18-7-3-2-4-8-18)37-30(25(24)29(31)36)26(33)21-9-5-6-10-22(21)27(30)34/h2-16,23-25H,1H3/b16-11+
InChIKeyZQQNBTZAJITYDZ-LFIBNONCSA-N
MW491.50 g/mol
LogP3.92
Rot. Bonds4

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

5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 20739764) has the molecular formula C30H21NO6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]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-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID20739764
Molecular FormulaC30H21NO6
Molecular Weight491.50 g/mol
Exact Mass491.14
IUPAC Name5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCC(=O)c1ccc(N2C(=O)C3C(/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIInChI=1S/C30H21NO6/c1-17(32)19-12-14-20(15-13-19)31-28(35)24-23(16-11-18-7-3-2-4-8-18)37-30(25(24)29(31)36)26(33)21-9-5-6-10-22(21)27(30)34/h2-16,23-25H,1H3/b16-11+
InChIKeyZQQNBTZAJITYDZ-LFIBNONCSA-N
XLogP3.92
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.92
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-[(E)-2-phenylethenyl]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-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 20739764) is 5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]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-[(E)-2-phenylethenyl]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-[(E)-2-phenylethenyl]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(/C=C/c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is ZQQNBTZAJITYDZ-LFIBNONCSA-N. The full InChI is InChI=1S/C30H21NO6/c1-17(32)19-12-14-20(15-13-19)31-28(35)24-23(16-11-18-7-3-2-4-8-18)37-30(25(24)29(31)36)26(33)21-9-5-6-10-22(21)27(30)34/h2-16,23-25H,1H3/b16-11+.
What are the key properties of 5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 491.50 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-1-[(E)-2-phenylethenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 20739764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).