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

C27H17ClFNO5 — CID 16585268

IUPAC5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(Cl)cc1N1C(=O)C2C(c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)C2C1=O
InChIInChI=1S/C27H17ClFNO5/c1-13-6-9-15(28)12-19(13)30-25(33)20-21(26(30)34)27(35-22(20)14-7-10-16(29)11-8-14)23(31)17-4-2-3-5-18(17)24(27)32/h2-12,20-22H,1H3
InChIKeyIDTLYALKOGQRGH-UHFFFAOYSA-N
MW489.89 g/mol
LogP4.48
Rot. Bonds2

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

5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 16585268) has the molecular formula C27H17ClFNO5 and a molecular weight of 489.89 g/mol. Its IUPAC name is 5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID16585268
Molecular FormulaC27H17ClFNO5
Molecular Weight489.89 g/mol
Exact Mass489.08
IUPAC Name5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1ccc(Cl)cc1N1C(=O)C2C(c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)C2C1=O
InChIInChI=1S/C27H17ClFNO5/c1-13-6-9-15(28)12-19(13)30-25(33)20-21(26(30)34)27(35-22(20)14-7-10-16(29)11-8-14)23(31)17-4-2-3-5-18(17)24(27)32/h2-12,20-22H,1H3
InChIKeyIDTLYALKOGQRGH-UHFFFAOYSA-N
XLogP4.48
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of 5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 16585268) is 5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)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-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for 5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1ccc(Cl)cc1N1C(=O)C2C(c3ccc(F)cc3)OC3(C(=O)c4ccccc4C3=O)C2C1=O.
What is the InChIKey of 5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is IDTLYALKOGQRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClFNO5/c1-13-6-9-15(28)12-19(13)30-25(33)20-21(26(30)34)27(35-22(20)14-7-10-16(29)11-8-14)23(31)17-4-2-3-5-18(17)24(27)32/h2-12,20-22H,1H3.
What are the key properties of 5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 489.89 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methylphenyl)-1-(4-fluorophenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 16585268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).