4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid

C27H17NO7 — CID 71674072

IUPAC4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIInChI=1S/C27H17NO7/c29-22-17-8-4-5-9-18(17)23(30)27(22)20-19(21(35-27)14-6-2-1-3-7-14)24(31)28(25(20)32)16-12-10-15(11-13-16)26(33)34/h1-13,19-21H,(H,33,34)
InChIKeyZEVXPGVOAUHRJI-UHFFFAOYSA-N
MW467.43 g/mol
LogP3.08
Rot. Bonds3

About 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid

4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid (PubChem CID 71674072) has the molecular formula C27H17NO7 and a molecular weight of 467.43 g/mol. Its IUPAC name is 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid
PubChem CID71674072
Molecular FormulaC27H17NO7
Molecular Weight467.43 g/mol
Exact Mass467.10
IUPAC Name4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1
InChIInChI=1S/C27H17NO7/c29-22-17-8-4-5-9-18(17)23(30)27(22)20-19(21(35-27)14-6-2-1-3-7-14)24(31)28(25(20)32)16-12-10-15(11-13-16)26(33)34/h1-13,19-21H,(H,33,34)
InChIKeyZEVXPGVOAUHRJI-UHFFFAOYSA-N
XLogP3.08
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
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,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,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
(1R,3aR,6aS)-5-(4-fluorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7120787
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,3aS,6aS)-1-phenyl-5-[4-(trifluoromethyl)phenyl]spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 98169737
(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
(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
(1S,3aR,6aR)-1-(4-methylphenyl)-5-(4-phenylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 7108104

Frequently Asked Questions

What is the IUPAC name of 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid?
The IUPAC name of 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid (CID 71674072) is 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid.
What is the SMILES notation for 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid?
The canonical SMILES for 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)C3C(c4ccccc4)OC4(C(=O)c5ccccc5C4=O)C3C2=O)cc1.
What is the InChIKey of 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid?
The InChIKey is ZEVXPGVOAUHRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO7/c29-22-17-8-4-5-9-18(17)23(30)27(22)20-19(21(35-27)14-6-2-1-3-7-14)24(31)28(25(20)32)16-12-10-15(11-13-16)26(33)34/h1-13,19-21H,(H,33,34).
What are the key properties of 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid?
4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid has a molecular weight of 467.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1',3',4,6-tetraoxo-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-5-yl)benzoic acid is sourced from PubChem (CID 71674072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).