(3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione

C25H18Br2O3 — CID 139260712

IUPAC(3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
SMILESO=C1C[C@H](c2cccc(Br)c2)C2(C(=O)Oc3ccccc32)[C@@H](c2cccc(Br)c2)C1
InChIInChI=1S/C25H18Br2O3/c26-17-7-3-5-15(11-17)21-13-19(28)14-22(16-6-4-8-18(27)12-16)25(21)20-9-1-2-10-23(20)30-24(25)29/h1-12,21-22H,13-14H2/t21-,22-/m1/s1
InChIKeySNWSDTCWIUQLJM-FGZHOGPDSA-N
MW526.22 g/mol
LogP6.30
Rot. Bonds2

About (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione

(3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione (PubChem CID 139260712) has the molecular formula C25H18Br2O3 and a molecular weight of 526.22 g/mol. Its IUPAC name is (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione.

Molecular Properties

Compound Name(3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
PubChem CID139260712
Molecular FormulaC25H18Br2O3
Molecular Weight526.22 g/mol
Exact Mass523.96
IUPAC Name(3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
SMILESO=C1C[C@H](c2cccc(Br)c2)C2(C(=O)Oc3ccccc32)[C@@H](c2cccc(Br)c2)C1
InChIInChI=1S/C25H18Br2O3/c26-17-7-3-5-15(11-17)21-13-19(28)14-22(16-6-4-8-18(27)12-16)25(21)20-9-1-2-10-23(20)30-24(25)29/h1-12,21-22H,13-14H2/t21-,22-/m1/s1
InChIKeySNWSDTCWIUQLJM-FGZHOGPDSA-N
XLogP6.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.22
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
CID 139260743
(3'S,5'S)-5-bromo-3',5'-diphenylspiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 57379164
3-(3-bromophenyl)-7-methyl-3,4-dihydroisochromen-1-one
CID 175527907
2-(3-bromophenyl)-3-hydroxy-2,3-dihydrochromen-4-one
CID 5271519
2'-bromospiro[adamantane-2,9'-xanthene]
CID 169099359
1-bromo-3-[(1R)-2,2-difluorocyclopropyl]benzene
CID 97296884
(2S)-6-bromo-2-phenyl-2,3-dihydrochromen-4-one
CID 71059551
7-bromo-2-(3-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709292
(2R,3R)-2-(3-bromophenyl)-5-oxooxolane-3-carboxylic acid
CID 97034636
3-(4-bromophenyl)-3-fluoro-1-benzofuran-2-one
CID 164676802
2-(3-bromophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673979
2-(3-bromophenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 114672505

Frequently Asked Questions

What is the IUPAC name of (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The IUPAC name of (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione (CID 139260712) is (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione.
What is the SMILES notation for (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The canonical SMILES for (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione is O=C1C[C@H](c2cccc(Br)c2)C2(C(=O)Oc3ccccc32)[C@@H](c2cccc(Br)c2)C1.
What is the InChIKey of (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The InChIKey is SNWSDTCWIUQLJM-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H18Br2O3/c26-17-7-3-5-15(11-17)21-13-19(28)14-22(16-6-4-8-18(27)12-16)25(21)20-9-1-2-10-23(20)30-24(25)29/h1-12,21-22H,13-14H2/t21-,22-/m1/s1.
What are the key properties of (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
(3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione has a molecular weight of 526.22 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione is sourced from PubChem (CID 139260712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).