[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate

C24H16Br2O5 — CID 95397683

IUPAC[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
SMILESCOc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3ccc(Br)cc3)cc(C)c2C1=O
InChIInChI=1S/C24H16Br2O5/c1-13-9-18(30-24(28)14-3-5-16(25)6-4-14)12-20-22(13)23(27)21(31-20)11-15-10-17(26)7-8-19(15)29-2/h3-12H,1-2H3/b21-11-
InChIKeyGCOZLCJIAONGLJ-NHDPSOOVSA-N
MW544.20 g/mol
LogP6.36
Rot. Bonds4

About [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate

[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate (PubChem CID 95397683) has the molecular formula C24H16Br2O5 and a molecular weight of 544.20 g/mol. Its IUPAC name is [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
PubChem CID95397683
Molecular FormulaC24H16Br2O5
Molecular Weight544.20 g/mol
Exact Mass541.94
IUPAC Name[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
SMILESCOc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3ccc(Br)cc3)cc(C)c2C1=O
InChIInChI=1S/C24H16Br2O5/c1-13-9-18(30-24(28)14-3-5-16(25)6-4-14)12-20-22(13)23(27)21(31-20)11-15-10-17(26)7-8-19(15)29-2/h3-12H,1-2H3/b21-11-
InChIKeyGCOZLCJIAONGLJ-NHDPSOOVSA-N
XLogP6.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.20
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95398498
[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397681
[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397774
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-(3-chloro-1,2-oxazol-5-yl)propanoate
CID 95398555
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398411
methyl 2-[[(2Z)-2-[(2,5-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275158
[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274262
[(2Z)-2-[(2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] oxolane-2-carboxylate
CID 110274864
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397783
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397764
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
methyl 2-[[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 110275169

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The IUPAC name of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate (CID 95397683) is [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate.
What is the SMILES notation for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The canonical SMILES for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate is COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3ccc(Br)cc3)cc(C)c2C1=O.
What is the InChIKey of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
The InChIKey is GCOZLCJIAONGLJ-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H16Br2O5/c1-13-9-18(30-24(28)14-3-5-16(25)6-4-14)12-20-22(13)23(27)21(31-20)11-15-10-17(26)7-8-19(15)29-2/h3-12H,1-2H3/b21-11-.
What are the key properties of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate?
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate has a molecular weight of 544.20 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate is sourced from PubChem (CID 95397683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).