2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate

C18H17BrO5 — CID 8859447

IUPAC2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate
SMILESCOCCOC(=O)/C(=C/c1ccc(-c2ccccc2Br)o1)C(C)=O
InChIInChI=1S/C18H17BrO5/c1-12(20)15(18(21)23-10-9-22-2)11-13-7-8-17(24-13)14-5-3-4-6-16(14)19/h3-8,11H,9-10H2,1-2H3/b15-11+
InChIKeyMWZGRFYTYUMLIX-RVDMUPIBSA-N
MW393.23 g/mol
LogP3.87
Rot. Bonds7

About 2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate

2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate (PubChem CID 8859447) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is 2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate
PubChem CID8859447
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate
SMILESCOCCOC(=O)/C(=C/c1ccc(-c2ccccc2Br)o1)C(C)=O
InChIInChI=1S/C18H17BrO5/c1-12(20)15(18(21)23-10-9-22-2)11-13-7-8-17(24-13)14-5-3-4-6-16(14)19/h3-8,11H,9-10H2,1-2H3/b15-11+
InChIKeyMWZGRFYTYUMLIX-RVDMUPIBSA-N
XLogP3.87
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The IUPAC name of 2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate (CID 8859447) is 2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The canonical SMILES for 2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate is COCCOC(=O)/C(=C/c1ccc(-c2ccccc2Br)o1)C(C)=O.
What is the InChIKey of 2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
The InChIKey is MWZGRFYTYUMLIX-RVDMUPIBSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-12(20)15(18(21)23-10-9-22-2)11-13-7-8-17(24-13)14-5-3-4-6-16(14)19/h3-8,11H,9-10H2,1-2H3/b15-11+.
What are the key properties of 2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate?
2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate has a molecular weight of 393.23 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (2E)-2-[[5-(2-bromophenyl)furan-2-yl]methylidene]-3-oxobutanoate is sourced from PubChem (CID 8859447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).