(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

C20H17BrO3S — CID 19556906

About (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one

(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (PubChem CID 19556906) has the molecular formula C20H17BrO3S and a molecular weight of 417.32 g/mol. Its IUPAC name is (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
• PubChem CID: 19556906
• Molecular Formula: C20H17BrO3S
• Molecular Weight: 417.32 g/mol
• Exact Mass: 416.01
• IUPAC Name: (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one
• SMILES: Cc1cc(C(=O)/C=C/c2ccc(COc3ccccc3Br)o2)c(C)s1
• InChI: InChI=1S/C20H17BrO3S/c1-13-11-17(14(2)25-13)19(22)10-9-15-7-8-16(24-15)12-23-20-6-4-3-5-18(20)21/h3-11H,12H2,1-2H3/b10-9+
• InChIKey: ROVBHLRJARBLKH-MDZDMXLPSA-N
• XLogP: 6.20
• TPSA: 39.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.32
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one (CID 19556906) is (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccc(COc3ccccc3Br)o2)c(C)s1.

What is the InChIKey of (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?

The InChIKey is ROVBHLRJARBLKH-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17BrO3S/c1-13-11-17(14(2)25-13)19(22)10-9-15-7-8-16(24-15)12-23-20-6-4-3-5-18(20)21/h3-11H,12H2,1-2H3/b10-9+.

What are the key properties of (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one?

(E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one has a molecular weight of 417.32 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(2-bromophenoxy)methyl]furan-2-yl]-1-(2,5-dimethylthiophen-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19556906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).