(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one

C19H14Br2O4 — CID 96843329

IUPAC(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2=C/C(=C\c3cc(Br)c(OC)c(Br)c3)C(=O)O2)cc1
InChIInChI=1S/C19H14Br2O4/c1-23-14-5-3-12(4-6-14)17-10-13(19(22)25-17)7-11-8-15(20)18(24-2)16(21)9-11/h3-10H,1-2H3/b13-7+
InChIKeyJMWILJOFINNJGL-NTUHNPAUSA-N
MW466.13 g/mol
LogP5.21
Rot. Bonds4

About (3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one

(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one (PubChem CID 96843329) has the molecular formula C19H14Br2O4 and a molecular weight of 466.13 g/mol. Its IUPAC name is (3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
PubChem CID96843329
Molecular FormulaC19H14Br2O4
Molecular Weight466.13 g/mol
Exact Mass463.93
IUPAC Name(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2=C/C(=C\c3cc(Br)c(OC)c(Br)c3)C(=O)O2)cc1
InChIInChI=1S/C19H14Br2O4/c1-23-14-5-3-12(4-6-14)17-10-13(19(22)25-17)7-11-8-15(20)18(24-2)16(21)9-11/h3-10H,1-2H3/b13-7+
InChIKeyJMWILJOFINNJGL-NTUHNPAUSA-N
XLogP5.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.13
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one
CID 795137
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
3-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3114214
3-[(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)furan-2-one
CID 809070
[4-[(E)-[5-(4-methoxyphenyl)-2-oxofuran-3-ylidene]methyl]phenyl] acetate
CID 878185
(3E)-5-(6-methylnaphthalen-2-yl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 2261084
(3Z)-5-(4-propan-2-ylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 6034938
(3Z)-5-(4-bromophenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 2256990
(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
CID 750908
(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
(3E)-3-[(2-fluorophenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 20831470

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of (3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one (CID 96843329) is (3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for (3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2=C/C(=C\c3cc(Br)c(OC)c(Br)c3)C(=O)O2)cc1.
What is the InChIKey of (3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is JMWILJOFINNJGL-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H14Br2O4/c1-23-14-5-3-12(4-6-14)17-10-13(19(22)25-17)7-11-8-15(20)18(24-2)16(21)9-11/h3-10H,1-2H3/b13-7+.
What are the key properties of (3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one?
(3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 466.13 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 96843329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).