[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate

C27H23BrO8 — CID 95397764

IUPAC[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1ccc(Br)cc1/C=C1\Oc2c(ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2C)C1=O
InChIInChI=1S/C27H23BrO8/c1-14-19(36-27(30)16-12-22(32-3)26(34-5)23(13-16)33-4)9-7-18-24(29)21(35-25(14)18)11-15-10-17(28)6-8-20(15)31-2/h6-13H,1-5H3/b21-11-
InChIKeyCGZIVCDMCGGLMT-NHDPSOOVSA-N
MW555.38 g/mol
LogP5.63
Rot. Bonds7

About [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate

[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate (PubChem CID 95397764) has the molecular formula C27H23BrO8 and a molecular weight of 555.38 g/mol. Its IUPAC name is [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
PubChem CID95397764
Molecular FormulaC27H23BrO8
Molecular Weight555.38 g/mol
Exact Mass554.06
IUPAC Name[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1ccc(Br)cc1/C=C1\Oc2c(ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2C)C1=O
InChIInChI=1S/C27H23BrO8/c1-14-19(36-27(30)16-12-22(32-3)26(34-5)23(13-16)33-4)9-7-18-24(29)21(35-25(14)18)11-15-10-17(28)6-8-20(15)31-2/h6-13H,1-5H3/b21-11-
InChIKeyCGZIVCDMCGGLMT-NHDPSOOVSA-N
XLogP5.63
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.38
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-7-methyl-3-oxo-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate
CID 95397768
methyl 2-[[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 110275118
[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 4836530
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-7-methyl-1-benzofuran-3-one
CID 95398598
[(2Z)-7-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 95397825
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
[(2Z)-2-[(4-bromophenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398379
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-bromobenzoate
CID 95397683
methyl (2R)-2-[[7-methyl-3-oxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-6-yl]oxy]propanoate
CID 163092623
[2-[(2,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] N,N-dimethylcarbamate
CID 4836485
[2-methoxy-4-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 18836038
[(2E)-2-(furan-2-ylmethylidene)-7-methyl-3-oxo-1-benzofuran-6-yl] 2,6-dimethoxybenzoate
CID 2036382

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate (CID 95397764) is [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate is COc1ccc(Br)cc1/C=C1\Oc2c(ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2C)C1=O.
What is the InChIKey of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is CGZIVCDMCGGLMT-NHDPSOOVSA-N. The full InChI is InChI=1S/C27H23BrO8/c1-14-19(36-27(30)16-12-22(32-3)26(34-5)23(13-16)33-4)9-7-18-24(29)21(35-25(14)18)11-15-10-17(28)6-8-20(15)31-2/h6-13H,1-5H3/b21-11-.
What are the key properties of [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate?
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 555.38 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 95397764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).