methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate

C19H21BrO4 — CID 156725463

IUPACmethyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate
SMILESCC/C=C(OCc1coc2ccc(Br)cc12)\C(=C/CC)C(=O)OC
InChIInChI=1S/C19H21BrO4/c1-4-6-15(19(21)22-3)17(7-5-2)23-11-13-12-24-18-9-8-14(20)10-16(13)18/h6-10,12H,4-5,11H2,1-3H3/b15-6+,17-7+
InChIKeyUDONJUWYEGMZMD-DSXAEZSQSA-N
MW393.28 g/mol
LogP5.52
Rot. Bonds7

About methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate

methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate (PubChem CID 156725463) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate.

Molecular Properties

Compound Namemethyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate
PubChem CID156725463
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Namemethyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate
SMILESCC/C=C(OCc1coc2ccc(Br)cc12)\C(=C/CC)C(=O)OC
InChIInChI=1S/C19H21BrO4/c1-4-6-15(19(21)22-3)17(7-5-2)23-11-13-12-24-18-9-8-14(20)10-16(13)18/h6-10,12H,4-5,11H2,1-3H3/b15-6+,17-7+
InChIKeyUDONJUWYEGMZMD-DSXAEZSQSA-N
XLogP5.52
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-1-benzofuran-3-yl)methanol;ethane
CID 156725313
methyl 2-(5-hydroxy-1-benzofuran-3-yl)acetate
CID 84673872
(4-iodophenyl) 2-(5-bromo-1-benzofuran-3-yl)acetate
CID 18860444
methyl 2-(2,4,6-tribromophenoxy)pent-2-enoate
CID 174815587
2-(5-bromo-1-benzofuran-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 18861075
ethyl 2-(5-bromo-1-benzofuran-3-yl)-3,3-dichloropropanoate
CID 67612249
5-bromo-3-methoxy-1-benzofuran
CID 83823580
1-(6-bromo-1-benzofuran-3-yl)propan-2-one
CID 82623219
N-(5-bromo-2-pyridinyl)-2-(5-methyl-1-benzofuran-3-yl)acetamide
CID 156620523
5-bromo-3-(1,1-difluoroethyl)-1-benzofuran
CID 84710327
2-methylpropyl 2-[[2-(5-bromo-1-benzofuran-3-yl)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 18861056
ethyl 2-[5-(2-bromoethoxy)-1-benzofuran-3-yl]acetate
CID 168752670

Frequently Asked Questions

What is the IUPAC name of methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate?
The IUPAC name of methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate (CID 156725463) is methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate.
What is the SMILES notation for methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate?
The canonical SMILES for methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate is CC/C=C(OCc1coc2ccc(Br)cc12)\C(=C/CC)C(=O)OC.
What is the InChIKey of methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate?
The InChIKey is UDONJUWYEGMZMD-DSXAEZSQSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-4-6-15(19(21)22-3)17(7-5-2)23-11-13-12-24-18-9-8-14(20)10-16(13)18/h6-10,12H,4-5,11H2,1-3H3/b15-6+,17-7+.
What are the key properties of methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate?
methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate has a molecular weight of 393.28 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2E)-3-[(5-bromo-1-benzofuran-3-yl)methoxy]-2-propylidenehex-3-enoate is sourced from PubChem (CID 156725463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).