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

C27H19BrO7 — CID 95398411

IUPAC[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCOc1cccc(/C=C2\Oc3cc(OC(=O)c4cc5cc(Br)ccc5o4)cc(C)c3C2=O)c1OC
InChIInChI=1S/C27H19BrO7/c1-14-9-18(33-27(30)23-12-16-10-17(28)7-8-19(16)34-23)13-21-24(14)25(29)22(35-21)11-15-5-4-6-20(31-2)26(15)32-3/h4-13H,1-3H3/b22-11-
InChIKeyHRYHCWKYIDXCEZ-JJFYIABZSA-N
MW535.35 g/mol
LogP6.36
Rot. Bonds5

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

[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate (PubChem CID 95398411) has the molecular formula C27H19BrO7 and a molecular weight of 535.35 g/mol. Its IUPAC name is [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
PubChem CID95398411
Molecular FormulaC27H19BrO7
Molecular Weight535.35 g/mol
Exact Mass534.03
IUPAC Name[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
SMILESCOc1cccc(/C=C2\Oc3cc(OC(=O)c4cc5cc(Br)ccc5o4)cc(C)c3C2=O)c1OC
InChIInChI=1S/C27H19BrO7/c1-14-9-18(33-27(30)23-12-16-10-17(28)7-8-19(16)34-23)13-21-24(14)25(29)22(35-21)11-15-5-4-6-20(31-2)26(15)32-3/h4-13H,1-3H3/b22-11-
InChIKeyHRYHCWKYIDXCEZ-JJFYIABZSA-N
XLogP6.36
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.35
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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)-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-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398401
[(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398408
methyl 2-[[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275182
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)propanoate
CID 110273993
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397683
[(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] 7-methoxy-1-benzofuran-2-carboxylate
CID 95021194
[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397774
[(2Z)-4-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274295
[(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

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
The IUPAC name of [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate (CID 95398411) is [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate.
What is the SMILES notation for [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
The canonical SMILES for [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate is COc1cccc(/C=C2\Oc3cc(OC(=O)c4cc5cc(Br)ccc5o4)cc(C)c3C2=O)c1OC.
What is the InChIKey of [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
The InChIKey is HRYHCWKYIDXCEZ-JJFYIABZSA-N. The full InChI is InChI=1S/C27H19BrO7/c1-14-9-18(33-27(30)23-12-16-10-17(28)7-8-19(16)34-23)13-21-24(14)25(29)22(35-21)11-15-5-4-6-20(31-2)26(15)32-3/h4-13H,1-3H3/b22-11-.
What are the key properties of [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate?
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate has a molecular weight of 535.35 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate is sourced from PubChem (CID 95398411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).