5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one

C21H20Cl2O2 — CID 132563408

IUPAC5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one
SMILESCOc1ccc2c(c1)CCC1(Cc3cc(CCl)c(CCl)cc3C1)C2=O
InChIInChI=1S/C21H20Cl2O2/c1-25-18-2-3-19-13(8-18)4-5-21(20(19)24)9-14-6-16(11-22)17(12-23)7-15(14)10-21/h2-3,6-8H,4-5,9-12H2,1H3
InChIKeyBNCRKCUOICAUHY-UHFFFAOYSA-N
MW375.30 g/mol
LogP5.09
Rot. Bonds3

About 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one

5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one (PubChem CID 132563408) has the molecular formula C21H20Cl2O2 and a molecular weight of 375.30 g/mol. Its IUPAC name is 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one.

Molecular Properties

Compound Name5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one
PubChem CID132563408
Molecular FormulaC21H20Cl2O2
Molecular Weight375.30 g/mol
Exact Mass374.08
IUPAC Name5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one
SMILESCOc1ccc2c(c1)CCC1(Cc3cc(CCl)c(CCl)cc3C1)C2=O
InChIInChI=1S/C21H20Cl2O2/c1-25-18-2-3-19-13(8-18)4-5-21(20(19)24)9-14-6-16(11-22)17(12-23)7-15(14)10-21/h2-3,6-8H,4-5,9-12H2,1H3
InChIKeyBNCRKCUOICAUHY-UHFFFAOYSA-N
XLogP5.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.30
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one with MolForge

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Related Compounds

5-(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one
CID 132563406
ethene;5-methoxyspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 161055612
6'-methoxyspiro[1,3,5-trioxocane-7,2'-3,4-dihydronaphthalene]-1'-one
CID 135016415
2,2-bis(hydroxymethyl)-6-methoxy-3,4-dihydronaphthalen-1-one
CID 102026561
5-methoxy-2,2-dimethyl-3H-inden-1-one
CID 10330158
6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carbonitrile
CID 70610370
6-methoxy-1'-methylspiro[3,4-dihydronaphthalene-2,2'-piperidine]-1-one
CID 143943923
prop-2-enyl 6-methoxy-1-oxo-2-prop-2-enyl-3,4-dihydronaphthalene-2-carboxylate
CID 101410049
ethyl 2-(2-ethyl-6-methoxy-1-oxo-3,4-dihydronaphthalen-2-yl)acetate
CID 71062915
2-butyl-2-ethenyl-6-methoxy-3,4-dihydronaphthalen-1-one
CID 89098107
6-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 14112
6-methoxy-2-[(4-methoxyphenyl)methyl]-2-(2-phenylethynyl)-3,4-dihydronaphthalen-1-one
CID 102033872

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one?
The IUPAC name of 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one (CID 132563408) is 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one.
What is the SMILES notation for 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one?
The canonical SMILES for 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one is COc1ccc2c(c1)CCC1(Cc3cc(CCl)c(CCl)cc3C1)C2=O.
What is the InChIKey of 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one?
The InChIKey is BNCRKCUOICAUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2O2/c1-25-18-2-3-19-13(8-18)4-5-21(20(19)24)9-14-6-16(11-22)17(12-23)7-15(14)10-21/h2-3,6-8H,4-5,9-12H2,1H3.
What are the key properties of 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one?
5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one has a molecular weight of 375.30 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(chloromethyl)-6'-methoxyspiro[1,3-dihydroindene-2,2'-3,4-dihydronaphthalene]-1'-one is sourced from PubChem (CID 132563408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).