2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione

C23H14BrFO3 — CID 1329735

IUPAC2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc(Br)ccc2OCc2cccc(F)c2)C(=O)c2ccccc21
InChIInChI=1S/C23H14BrFO3/c24-16-8-9-21(28-13-14-4-3-5-17(25)10-14)15(11-16)12-20-22(26)18-6-1-2-7-19(18)23(20)27/h1-12H,13H2
InChIKeyXUVJPNHBJGODLS-UHFFFAOYSA-N
MW437.26 g/mol
LogP5.63
Rot. Bonds4

About 2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione

2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione (PubChem CID 1329735) has the molecular formula C23H14BrFO3 and a molecular weight of 437.26 g/mol. Its IUPAC name is 2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
PubChem CID1329735
Molecular FormulaC23H14BrFO3
Molecular Weight437.26 g/mol
Exact Mass436.01
IUPAC Name2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc(Br)ccc2OCc2cccc(F)c2)C(=O)c2ccccc21
InChIInChI=1S/C23H14BrFO3/c24-16-8-9-21(28-13-14-4-3-5-17(25)10-14)15(11-16)12-20-22(26)18-6-1-2-7-19(18)23(20)27/h1-12H,13H2
InChIKeyXUVJPNHBJGODLS-UHFFFAOYSA-N
XLogP5.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.26
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 126035803
5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-2-sulfanylideneimidazolidin-4-one
CID 1346393
(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132135
methyl (2R)-2-[(5E)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126109242
4-bromo-2-[(3-fluorophenyl)methoxy]-1-methylbenzene
CID 107284187
2-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]indene-1,3-dione
CID 2716431
5-[[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599748
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
N'-[(Z)-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-N-methyloxamide
CID 8929888
4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 124549489
(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 6522087
(5Z)-5-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-3-[2-(4-methylphenoxy)ethyl]-1,3-thiazolidine-2,4-dione
CID 126049851

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione (CID 1329735) is 2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione is O=C1C(=Cc2cc(Br)ccc2OCc2cccc(F)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
The InChIKey is XUVJPNHBJGODLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrFO3/c24-16-8-9-21(28-13-14-4-3-5-17(25)10-14)15(11-16)12-20-22(26)18-6-1-2-7-19(18)23(20)27/h1-12H,13H2.
What are the key properties of 2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione?
2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione has a molecular weight of 437.26 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]indene-1,3-dione is sourced from PubChem (CID 1329735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).