(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C21H17BrCl2O3S — CID 19544925

About (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19544925) has the molecular formula C21H17BrCl2O3S and a molecular weight of 500.24 g/mol. Its IUPAC name is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19544925
• Molecular Formula: C21H17BrCl2O3S
• Molecular Weight: 500.24 g/mol
• Exact Mass: 497.95
• IUPAC Name: (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• SMILES: CCCc1sc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1Br
• InChI: InChI=1S/C21H17BrCl2O3S/c1-2-3-20-16(22)11-21(28-20)18(25)8-7-14-5-6-15(27-14)12-26-19-9-4-13(23)10-17(19)24/h4-11H,2-3,12H2,1H3/b8-7+
• InChIKey: KQANBXQJTWKQPF-BQYQJAHWSA-N
• XLogP: 7.84
• TPSA: 39.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.24
LogP ≤ 5	7.84
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)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19544925) is (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is CCCc1sc(C(=O)/C=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)cc1Br.

What is the InChIKey of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The InChIKey is KQANBXQJTWKQPF-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H17BrCl2O3S/c1-2-3-20-16(22)11-21(28-20)18(25)8-7-14-5-6-15(27-14)12-26-19-9-4-13(23)10-17(19)24/h4-11H,2-3,12H2,1H3/b8-7+.

What are the key properties of (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

(E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 500.24 g/mol, XLogP of 7.84, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(4-bromo-5-propylthiophen-2-yl)-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19544925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).