(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one

C17H12Br2O — CID 163907659

IUPAC(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cc(Br)cc(Br)c2)CCc2ccccc21
InChIInChI=1S/C17H12Br2O/c18-14-8-11(9-15(19)10-14)7-13-6-5-12-3-1-2-4-16(12)17(13)20/h1-4,7-10H,5-6H2/b13-7+
InChIKeyQPJKXQITKACBTC-NTUHNPAUSA-N
MW392.09 g/mol
LogP5.42
Rot. Bonds1

About (2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 163907659) has the molecular formula C17H12Br2O and a molecular weight of 392.09 g/mol. Its IUPAC name is (2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID163907659
Molecular FormulaC17H12Br2O
Molecular Weight392.09 g/mol
Exact Mass389.93
IUPAC Name(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1/C(=C/c2cc(Br)cc(Br)c2)CCc2ccccc21
InChIInChI=1S/C17H12Br2O/c18-14-8-11(9-15(19)10-14)7-13-6-5-12-3-1-2-4-16(12)17(13)20/h1-4,7-10H,5-6H2/b13-7+
InChIKeyQPJKXQITKACBTC-NTUHNPAUSA-N
XLogP5.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.09
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 5378199
(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147
(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 6159604
(2E)-2-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3,4-dihydronaphthalen-1-one
CID 5351388
(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 67620772
(2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one
CID 5358072
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 9185680
(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 47286347
(2E)-2-[(3-chloro-4-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 22918690
(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 8856367
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468152
benzaldehyde;(2E)-2-benzylidene-3,4-dihydronaphthalen-1-one;3,4-dihydro-2H-naphthalen-1-one
CID 158089765

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one (CID 163907659) is (2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one is O=C1/C(=C/c2cc(Br)cc(Br)c2)CCc2ccccc21.
What is the InChIKey of (2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is QPJKXQITKACBTC-NTUHNPAUSA-N. The full InChI is InChI=1S/C17H12Br2O/c18-14-8-11(9-15(19)10-14)7-13-6-5-12-3-1-2-4-16(12)17(13)20/h1-4,7-10H,5-6H2/b13-7+.
What are the key properties of (2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 392.09 g/mol, XLogP of 5.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 163907659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).