3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione

C19H20BrClO3 — CID 91143295

IUPAC3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione
SMILESCc1cc(Br)c(Cl)cc1C1C(=O)OC2(CCC3CCCC3C2)C1=O
InChIInChI=1S/C19H20BrClO3/c1-10-7-14(20)15(21)8-13(10)16-17(22)19(24-18(16)23)6-5-11-3-2-4-12(11)9-19/h7-8,11-12,16H,2-6,9H2,1H3
InChIKeyUKKGRDJLPNOALT-UHFFFAOYSA-N
MW411.72 g/mol
LogP4.96
Rot. Bonds1

About 3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione

3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione (PubChem CID 91143295) has the molecular formula C19H20BrClO3 and a molecular weight of 411.72 g/mol. Its IUPAC name is 3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione.

Molecular Properties

Compound Name3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione
PubChem CID91143295
Molecular FormulaC19H20BrClO3
Molecular Weight411.72 g/mol
Exact Mass410.03
IUPAC Name3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione
SMILESCc1cc(Br)c(Cl)cc1C1C(=O)OC2(CCC3CCCC3C2)C1=O
InChIInChI=1S/C19H20BrClO3/c1-10-7-14(20)15(21)8-13(10)16-17(22)19(24-18(16)23)6-5-11-3-2-4-12(11)9-19/h7-8,11-12,16H,2-6,9H2,1H3
InChIKeyUKKGRDJLPNOALT-UHFFFAOYSA-N
XLogP4.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.72
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-aminophenyl)-5-chloro-2-methylphenyl]-1-oxaspiro[4.5]decane-2,4-dione
CID 90903586
(E)-3-(4-bromo-5-chloro-2-methylphenyl)-4-hydroxy-4-(5-methyl-1,2,3,3a,4,6,7,7a-octahydroinden-5-yl)but-3-en-2-one
CID 70305699
8-methoxy-3-(2,4,5-trimethylphenyl)-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 68774668
3-(4-bromo-2-chloro-6-methylphenyl)-8-(trifluoromethyl)-1-oxaspiro[4.5]decane-2,4-dione
CID 91051989
N-[5-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]-2-methylphenyl]acetamide
CID 91579459
3-(2-chlorophenyl)-1-oxaspiro[4.5]decane-2,4-dione
CID 54310651
3-[5-(4-chlorophenyl)-2-methylphenyl]-1,9-dioxaspiro[4.5]decane-2,4-dione
CID 53357091
3-(2,3-dichloro-6-methylphenyl)-8-methoxy-1-oxaspiro[4.5]decane-2,4-dione
CID 91192432
10-[5-(4-chlorophenyl)-2-methylphenyl]-4,12-dioxadispiro[4.2.48.25]tetradecane-9,11-dione
CID 53357361
3'-[5-chloro-2-methyl-4-(3-nitrophenyl)phenyl]-4'-hydroxyspiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-furan]-2'-one
CID 59159850
N-[3-[2-chloro-4-(2,4-dioxo-1-oxaspiro[4.5]decan-3-yl)-5-methylphenyl]phenyl]pyridine-3-sulfonamide
CID 91217397
3-(3,4-dichlorophenyl)-8-methoxy-1-oxa-8-azaspiro[4.5]decane-2,4-dione
CID 91417294

Frequently Asked Questions

What is the IUPAC name of 3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione?
The IUPAC name of 3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione (CID 91143295) is 3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione.
What is the SMILES notation for 3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione?
The canonical SMILES for 3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione is Cc1cc(Br)c(Cl)cc1C1C(=O)OC2(CCC3CCCC3C2)C1=O.
What is the InChIKey of 3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione?
The InChIKey is UKKGRDJLPNOALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClO3/c1-10-7-14(20)15(21)8-13(10)16-17(22)19(24-18(16)23)6-5-11-3-2-4-12(11)9-19/h7-8,11-12,16H,2-6,9H2,1H3.
What are the key properties of 3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione?
3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione has a molecular weight of 411.72 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(4-bromo-5-chloro-2-methylphenyl)spiro[1,2,3,3a,4,5,7,7a-octahydroindene-6,5'-oxolane]-2',4'-dione is sourced from PubChem (CID 91143295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).