methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate

C25H17BrO6 — CID 19261163

IUPACmethyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1
InChIInChI=1S/C25H17BrO6/c1-30-25(29)17-4-2-15(3-5-17)12-23-24(28)20-11-10-19(13-22(20)32-23)31-14-21(27)16-6-8-18(26)9-7-16/h2-13H,14H2,1H3/b23-12-
InChIKeyDEHHMGKTBLSYEE-FMCGGJTJSA-N
MW493.31 g/mol
LogP5.11
Rot. Bonds6

About methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate

methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate (PubChem CID 19261163) has the molecular formula C25H17BrO6 and a molecular weight of 493.31 g/mol. Its IUPAC name is methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
PubChem CID19261163
Molecular FormulaC25H17BrO6
Molecular Weight493.31 g/mol
Exact Mass492.02
IUPAC Namemethyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1
InChIInChI=1S/C25H17BrO6/c1-30-25(29)17-4-2-15(3-5-17)12-23-24(28)20-11-10-19(13-22(20)32-23)31-14-21(27)16-6-8-18(26)9-7-16/h2-13H,14H2,1H3/b23-12-
InChIKeyDEHHMGKTBLSYEE-FMCGGJTJSA-N
XLogP5.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.31
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate with MolForge

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Related Compounds

(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261166
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-ethylphenyl)methylidene]-1-benzofuran-3-one
CID 3764476
2-benzylidene-6-[2-(4-bromophenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 5266346
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(4-propan-2-ylphenyl)methylidene]-1-benzofuran-3-one
CID 5266294
methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 3740666
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5266200
(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 19261170
(2Z)-2-[(3-bromophenyl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-1-benzofuran-3-one
CID 2018656
methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5096299
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 2014384
6-[2-(4-fluorophenyl)-2-oxoethoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 5266143
(2Z)-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 6220443

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate (CID 19261163) is methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(Br)cc4)ccc3C2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The InChIKey is DEHHMGKTBLSYEE-FMCGGJTJSA-N. The full InChI is InChI=1S/C25H17BrO6/c1-30-25(29)17-4-2-15(3-5-17)12-23-24(28)20-11-10-19(13-22(20)32-23)31-14-21(27)16-6-8-18(26)9-7-16/h2-13H,14H2,1H3/b23-12-.
What are the key properties of methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate has a molecular weight of 493.31 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate is sourced from PubChem (CID 19261163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).