(3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone

C26H14BrCl2NO5 — CID 98166598

IUPAC(3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone
SMILESO=C1OC(=O)[C@@H]2[C@@H]1[C@H](c1ccc(Br)cc1)N(c1ccc(Cl)cc1Cl)C21C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H14BrCl2NO5/c27-13-7-5-12(6-8-13)21-19-20(25(34)35-24(19)33)26(30(21)18-10-9-14(28)11-17(18)29)22(31)15-3-1-2-4-16(15)23(26)32/h1-11,19-21H/t19-,20+,21+/m1/s1
InChIKeyFMQCFIUDMIRRCJ-HKBOAZHASA-N
MW571.21 g/mol
LogP5.45
Rot. Bonds2

About (3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone

(3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone (PubChem CID 98166598) has the molecular formula C26H14BrCl2NO5 and a molecular weight of 571.21 g/mol. Its IUPAC name is (3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone.

Molecular Properties

Compound Name(3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone
PubChem CID98166598
Molecular FormulaC26H14BrCl2NO5
Molecular Weight571.21 g/mol
Exact Mass568.94
IUPAC Name(3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone
SMILESO=C1OC(=O)[C@@H]2[C@@H]1[C@H](c1ccc(Br)cc1)N(c1ccc(Cl)cc1Cl)C21C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H14BrCl2NO5/c27-13-7-5-12(6-8-13)21-19-20(25(34)35-24(19)33)26(30(21)18-10-9-14(28)11-17(18)29)22(31)15-3-1-2-4-16(15)23(26)32/h1-11,19-21H/t19-,20+,21+/m1/s1
InChIKeyFMQCFIUDMIRRCJ-HKBOAZHASA-N
XLogP5.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.21
LogP ≤ 55.45
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone?
The IUPAC name of (3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone (CID 98166598) is (3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone.
What is the SMILES notation for (3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone?
The canonical SMILES for (3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone is O=C1OC(=O)[C@@H]2[C@@H]1[C@H](c1ccc(Br)cc1)N(c1ccc(Cl)cc1Cl)C21C(=O)c2ccccc2C1=O.
What is the InChIKey of (3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone?
The InChIKey is FMQCFIUDMIRRCJ-HKBOAZHASA-N. The full InChI is InChI=1S/C26H14BrCl2NO5/c27-13-7-5-12(6-8-13)21-19-20(25(34)35-24(19)33)26(30(21)18-10-9-14(28)11-17(18)29)22(31)15-3-1-2-4-16(15)23(26)32/h1-11,19-21H/t19-,20+,21+/m1/s1.
What are the key properties of (3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone?
(3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone has a molecular weight of 571.21 g/mol, XLogP of 5.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-6-(4-bromophenyl)-5-(2,4-dichlorophenyl)spiro[6,6a-dihydro-3aH-furo[3,4-c]pyrrole-4,2'-indene]-1,1',3,3'-tetrone is sourced from PubChem (CID 98166598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).