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

C27H19BrO6 — CID 95398401

IUPAC[(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCCOc1ccc(/C=C2\Oc3cc(OC(=O)c4cc5cc(Br)ccc5o4)cc(C)c3C2=O)cc1
InChIInChI=1S/C27H19BrO6/c1-3-31-19-7-4-16(5-8-19)11-23-26(29)25-15(2)10-20(14-22(25)34-23)32-27(30)24-13-17-12-18(28)6-9-21(17)33-24/h4-14H,3H2,1-2H3/b23-11-
InChIKeyLSKIITAWXNFMML-KSEXSDGBSA-N
MW519.35 g/mol
LogP6.74
Rot. Bonds5

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

[(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate (PubChem CID 95398401) has the molecular formula C27H19BrO6 and a molecular weight of 519.35 g/mol. Its IUPAC name is [(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
PubChem CID95398401
Molecular FormulaC27H19BrO6
Molecular Weight519.35 g/mol
Exact Mass518.04
IUPAC Name[(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCCOc1ccc(/C=C2\Oc3cc(OC(=O)c4cc5cc(Br)ccc5o4)cc(C)c3C2=O)cc1
InChIInChI=1S/C27H19BrO6/c1-3-31-19-7-4-16(5-8-19)11-23-26(29)25-15(2)10-20(14-22(25)34-23)32-27(30)24-13-17-12-18(28)6-9-21(17)33-24/h4-14H,3H2,1-2H3/b23-11-
InChIKeyLSKIITAWXNFMML-KSEXSDGBSA-N
XLogP6.74
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.35
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398408
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398411
[(2Z)-2-[(2-chloro-6-fluorophenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398395
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95021194
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95398498
[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398379
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-chloro-1-benzofuran-2-carboxylate
CID 95398341
[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397681
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate
CID 95015803
methyl 2-[[(2Z)-2-[(4-ethylphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275177
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 95018317
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3-chlorobenzoate
CID 95021218

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
The IUPAC name of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate (CID 95398401) is [(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate is CCOc1ccc(/C=C2\Oc3cc(OC(=O)c4cc5cc(Br)ccc5o4)cc(C)c3C2=O)cc1.
What is the InChIKey of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
The InChIKey is LSKIITAWXNFMML-KSEXSDGBSA-N. The full InChI is InChI=1S/C27H19BrO6/c1-3-31-19-7-4-16(5-8-19)11-23-26(29)25-15(2)10-20(14-22(25)34-23)32-27(30)24-13-17-12-18(28)6-9-21(17)33-24/h4-14H,3H2,1-2H3/b23-11-.
What are the key properties of [(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 519.35 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 95398401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).