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

C26H21BrO7 — CID 95397681

IUPAC[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate
SMILESCOc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)cc(C)c3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H21BrO7/c1-14-9-18(33-26(29)16-5-7-17(27)8-6-16)13-19-23(14)24(28)20(34-19)10-15-11-21(30-2)25(32-4)22(12-15)31-3/h5-13H,1-4H3/b20-10-
InChIKeyPHFVZJKPVGQRJV-JMIUGGIZSA-N
MW525.35 g/mol
LogP5.62
Rot. Bonds6

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

[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate (PubChem CID 95397681) has the molecular formula C26H21BrO7 and a molecular weight of 525.35 g/mol. Its IUPAC name is [(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate
PubChem CID95397681
Molecular FormulaC26H21BrO7
Molecular Weight525.35 g/mol
Exact Mass524.05
IUPAC Name[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate
SMILESCOc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)cc(C)c3C2=O)cc(OC)c1OC
InChIInChI=1S/C26H21BrO7/c1-14-9-18(33-26(29)16-5-7-17(27)8-6-16)13-19-23(14)24(28)20(34-19)10-15-11-21(30-2)25(32-4)22(12-15)31-3/h5-13H,1-4H3/b20-10-
InChIKeyPHFVZJKPVGQRJV-JMIUGGIZSA-N
XLogP5.62
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.35
LogP ≤ 55.62
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] 4-bromobenzoate
CID 95397683
[(2Z)-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397774
[(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398411
[(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-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397783
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 95018317
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 3277650
[3-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 4-bromobenzoate
CID 18835936
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95021194
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274265
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 18836038

Frequently Asked Questions

What is the IUPAC name of [(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate?
The IUPAC name of [(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate (CID 95397681) is [(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate.
What is the SMILES notation for [(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate?
The canonical SMILES for [(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate is COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(Br)cc4)cc(C)c3C2=O)cc(OC)c1OC.
What is the InChIKey of [(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate?
The InChIKey is PHFVZJKPVGQRJV-JMIUGGIZSA-N. The full InChI is InChI=1S/C26H21BrO7/c1-14-9-18(33-26(29)16-5-7-17(27)8-6-16)13-19-23(14)24(28)20(34-19)10-15-11-21(30-2)25(32-4)22(12-15)31-3/h5-13H,1-4H3/b20-10-.
What are the key properties of [(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate?
[(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate has a molecular weight of 525.35 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-4-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 4-bromobenzoate is sourced from PubChem (CID 95397681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).