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

C25H17Cl3O3 — CID 139260737

IUPAC(3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
SMILESO=C1C[C@H](c2cccc(Cl)c2)C2(C(=O)Oc3ccc(Cl)cc32)[C@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C25H17Cl3O3/c26-16-5-1-3-14(9-16)20-12-19(29)13-21(15-4-2-6-17(27)10-15)25(20)22-11-18(28)7-8-23(22)31-24(25)30/h1-11,20-21H,12-13H2/t20-,21+,25?
InChIKeyVDKLBSOFLSWZTD-KEVCNVLYSA-N
MW471.77 g/mol
LogP6.73
Rot. Bonds2

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

(3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione (PubChem CID 139260737) has the molecular formula C25H17Cl3O3 and a molecular weight of 471.77 g/mol. Its IUPAC name is (3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione.

Molecular Properties

Compound Name(3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
PubChem CID139260737
Molecular FormulaC25H17Cl3O3
Molecular Weight471.77 g/mol
Exact Mass470.02
IUPAC Name(3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
SMILESO=C1C[C@H](c2cccc(Cl)c2)C2(C(=O)Oc3ccc(Cl)cc32)[C@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C25H17Cl3O3/c26-16-5-1-3-14(9-16)20-12-19(29)13-21(15-4-2-6-17(27)10-15)25(20)22-11-18(28)7-8-23(22)31-24(25)30/h1-11,20-21H,12-13H2/t20-,21+,25?
InChIKeyVDKLBSOFLSWZTD-KEVCNVLYSA-N
XLogP6.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.77
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3'R,5'R)-3',5'-bis(3-bromophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
CID 139260712
(3'S,5'R)-6-chloro-3'-(3-chlorophenyl)-5'-(3-fluorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212969
6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 67212911
(3S,3'R,5'S)-6-chloro-3'-(3-chloro-5-fluorophenyl)-5'-(3-chlorophenyl)spiro[1H-indole-3,4'-cyclohexane]-1',2-dione
CID 24994219
(3'S,5'S)-3'-phenyl-5'-thiophen-2-ylspiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione
CID 139260743
1'-chloro-3-(3-chlorophenyl)-5-(3-methylphenyl)spiro[cyclohexane-4,3'-indole]-1,2'-dione
CID 141220681
1'-bromo-3-(3-chlorophenyl)-5-methoxyspiro[cyclohexane-4,3'-indole]-1,2'-dione
CID 141220685
6-chloro-4'-(3-chlorophenyl)-6'-phenylspiro[1H-indole-3,5'-azepane]-2,2'-dione
CID 91616341
(4S)-4-(3-chlorophenyl)-7-methyl-4,6-dihydro-3H-pyrano[3,2-c]pyridine-2,5-dione
CID 97266190
(3S,4'R,6'S)-6-chloro-6'-(2-chlorophenyl)-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 68958160
8-(3-chlorophenyl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
CID 132851246
6-chloro-6'-(3-chlorophenyl)-4'-phenylspiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 131727313

Frequently Asked Questions

What is the IUPAC name of (3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The IUPAC name of (3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione (CID 139260737) is (3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione.
What is the SMILES notation for (3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The canonical SMILES for (3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione is O=C1C[C@H](c2cccc(Cl)c2)C2(C(=O)Oc3ccc(Cl)cc32)[C@H](c2cccc(Cl)c2)C1.
What is the InChIKey of (3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
The InChIKey is VDKLBSOFLSWZTD-KEVCNVLYSA-N. The full InChI is InChI=1S/C25H17Cl3O3/c26-16-5-1-3-14(9-16)20-12-19(29)13-21(15-4-2-6-17(27)10-15)25(20)22-11-18(28)7-8-23(22)31-24(25)30/h1-11,20-21H,12-13H2/t20-,21+,25?.
What are the key properties of (3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione?
(3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione has a molecular weight of 471.77 g/mol, XLogP of 6.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,5'S)-5-chloro-3',5'-bis(3-chlorophenyl)spiro[1-benzofuran-3,4'-cyclohexane]-1',2-dione is sourced from PubChem (CID 139260737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).