2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one

C21H14BrNO4 — CID 4263294

IUPAC2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)CCc2ccccc21
InChIInChI=1S/C21H14BrNO4/c22-19-12-15(23(25)26)7-9-18(19)20-10-8-16(27-20)11-14-6-5-13-3-1-2-4-17(13)21(14)24/h1-4,7-12H,5-6H2
InChIKeyOVNXOJYQEMOJIH-UHFFFAOYSA-N
MW424.25 g/mol
LogP5.83
Rot. Bonds3

About 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one

2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 4263294) has the molecular formula C21H14BrNO4 and a molecular weight of 424.25 g/mol. Its IUPAC name is 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID4263294
Molecular FormulaC21H14BrNO4
Molecular Weight424.25 g/mol
Exact Mass423.01
IUPAC Name2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C1C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)CCc2ccccc21
InChIInChI=1S/C21H14BrNO4/c22-19-12-15(23(25)26)7-9-18(19)20-10-8-16(27-20)11-14-6-5-13-3-1-2-4-17(13)21(14)24/h1-4,7-12H,5-6H2
InChIKeyOVNXOJYQEMOJIH-UHFFFAOYSA-N
XLogP5.83
TPSA73.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.25
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-phenyl-1,3-dioxane-4,6-dione
CID 1347141
(2E)-2-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
CID 7946893
(5Z)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 5345846
(11R,14Z)-14-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-11-(3,4-dimethoxyphenyl)-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-13-one
CID 124597625
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-1,6-dihydropyrimidine-2-thione
CID 91564597
(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3-[(2-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124667468
5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-2-(3,3-dimethyl-2-oxobutylidene)-1,3-thiazolidin-4-one
CID 4224004
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-1-(2-methylphenyl)prop-2-en-1-one
CID 18209513
4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]phenol
CID 4685118
(5E)-5-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 50884409
(4Z)-4-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 145408591
(2Z)-5,7-dimethyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one
CID 2095613

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one (CID 4263294) is 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one is O=C1C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)CCc2ccccc21.
What is the InChIKey of 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is OVNXOJYQEMOJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO4/c22-19-12-15(23(25)26)7-9-18(19)20-10-8-16(27-20)11-14-6-5-13-3-1-2-4-17(13)21(14)24/h1-4,7-12H,5-6H2.
What are the key properties of 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one?
2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 424.25 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 4263294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).