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

C27H17Cl2NO5 — CID 2871660

IUPAC1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1cccc(N2C(=O)C3C(c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1
InChIInChI=1S/C27H17Cl2NO5/c1-13-5-4-6-15(11-13)30-25(33)20-21(26(30)34)27(23(31)16-7-2-3-8-17(16)24(27)32)35-22(20)18-10-9-14(28)12-19(18)29/h2-12,20-22H,1H3
InChIKeyNJXJKWLIBPEGAR-UHFFFAOYSA-N
MW506.34 g/mol
LogP5.00
Rot. Bonds2

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

1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (PubChem CID 2871660) has the molecular formula C27H17Cl2NO5 and a molecular weight of 506.34 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
PubChem CID2871660
Molecular FormulaC27H17Cl2NO5
Molecular Weight506.34 g/mol
Exact Mass505.05
IUPAC Name1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
SMILESCc1cccc(N2C(=O)C3C(c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1
InChIInChI=1S/C27H17Cl2NO5/c1-13-5-4-6-15(11-13)30-25(33)20-21(26(30)34)27(23(31)16-7-2-3-8-17(16)24(27)32)35-22(20)18-10-9-14(28)12-19(18)29/h2-12,20-22H,1H3
InChIKeyNJXJKWLIBPEGAR-UHFFFAOYSA-N
XLogP5.00
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 55.00
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 1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The IUPAC name of 1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone (CID 2871660) is 1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The canonical SMILES for 1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is Cc1cccc(N2C(=O)C3C(c4ccc(Cl)cc4Cl)OC4(C(=O)c5ccccc5C4=O)C3C2=O)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
The InChIKey is NJXJKWLIBPEGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2NO5/c1-13-5-4-6-15(11-13)30-25(33)20-21(26(30)34)27(23(31)16-7-2-3-8-17(16)24(27)32)35-22(20)18-10-9-14(28)12-19(18)29/h2-12,20-22H,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone?
1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone has a molecular weight of 506.34 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-5-(3-methylphenyl)spiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone is sourced from PubChem (CID 2871660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).