3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one

C19H17BrO3 — CID 134811668

IUPAC3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one
SMILESCCCCC1=CC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)O1
InChIInChI=1S/C19H17BrO3/c1-2-3-4-16-11-14(19(21)23-16)12-17-9-10-18(22-17)13-5-7-15(20)8-6-13/h5-12H,2-4H2,1H3
InChIKeyFQMQYCBIFXPAQM-UHFFFAOYSA-N
MW373.25 g/mol
LogP5.72
Rot. Bonds5

About 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one

3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one (PubChem CID 134811668) has the molecular formula C19H17BrO3 and a molecular weight of 373.25 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one
PubChem CID134811668
Molecular FormulaC19H17BrO3
Molecular Weight373.25 g/mol
Exact Mass372.04
IUPAC Name3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one
SMILESCCCCC1=CC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)O1
InChIInChI=1S/C19H17BrO3/c1-2-3-4-16-11-14(19(21)23-16)12-17-9-10-18(22-17)13-5-7-15(20)8-6-13/h5-12H,2-4H2,1H3
InChIKeyFQMQYCBIFXPAQM-UHFFFAOYSA-N
XLogP5.72
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.25
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one?
The IUPAC name of 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one (CID 134811668) is 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one.
What is the SMILES notation for 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one?
The canonical SMILES for 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one is CCCCC1=CC(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)O1.
What is the InChIKey of 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one?
The InChIKey is FQMQYCBIFXPAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO3/c1-2-3-4-16-11-14(19(21)23-16)12-17-9-10-18(22-17)13-5-7-15(20)8-6-13/h5-12H,2-4H2,1H3.
What are the key properties of 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one?
3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one has a molecular weight of 373.25 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-butylfuran-2-one is sourced from PubChem (CID 134811668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).