5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione

C30H21NO6 — CID 91226560

IUPAC5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione
SMILESCC(=O)c1ccc(-n2c(O)c3c(c2O)C2(OC3C=Cc3ccccc3)C(=O)c3ccccc3C2=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/h2-16,23,35-36H,1H3
InChIKeyYZVYVEFFJWOQTB-UHFFFAOYSA-N
MW491.50 g/mol
LogP5.15
Rot. Bonds4

About 5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione

5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione (PubChem CID 91226560) has the molecular formula C30H21NO6 and a molecular weight of 491.50 g/mol. Its IUPAC name is 5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione
PubChem CID91226560
Molecular FormulaC30H21NO6
Molecular Weight491.50 g/mol
Exact Mass491.14
IUPAC Name5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione
SMILESCC(=O)c1ccc(-n2c(O)c3c(c2O)C2(OC3C=Cc3ccccc3)C(=O)c3ccccc3C2=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/h2-16,23,35-36H,1H3
InChIKeyYZVYVEFFJWOQTB-UHFFFAOYSA-N
XLogP5.15
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.50
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione?
The IUPAC name of 5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione (CID 91226560) is 5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione.
What is the SMILES notation for 5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione?
The canonical SMILES for 5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione is CC(=O)c1ccc(-n2c(O)c3c(c2O)C2(OC3C=Cc3ccccc3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione?
The InChIKey is YZVYVEFFJWOQTB-UHFFFAOYSA-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/h2-16,23,35-36H,1H3.
What are the key properties of 5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione?
5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione has a molecular weight of 491.50 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylphenyl)-4,6-dihydroxy-1-(2-phenylethenyl)spiro[1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 91226560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).