(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one

C20H15Br3O3S — CID 19556920

About (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one

(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19556920) has the molecular formula C20H15Br3O3S and a molecular weight of 575.12 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19556920
• Molecular Formula: C20H15Br3O3S
• Molecular Weight: 575.12 g/mol
• Exact Mass: 571.83
• IUPAC Name: (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• SMILES: Cc1cc(C(=O)/C=C/c2ccc(COc3c(Br)cc(Br)cc3Br)o2)c(C)s1
• InChI: InChI=1S/C20H15Br3O3S/c1-11-7-16(12(2)27-11)19(24)6-5-14-3-4-15(26-14)10-25-20-17(22)8-13(21)9-18(20)23/h3-9H,10H2,1-2H3/b6-5+
• InChIKey: LVFOIIDVNCPDSS-AATRIKPKSA-N
• XLogP: 7.72
• TPSA: 39.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.12
LogP ≤ 5	7.72
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-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19556920) is (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The canonical SMILES for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one is Cc1cc(C(=O)/C=C/c2ccc(COc3c(Br)cc(Br)cc3Br)o2)c(C)s1.

What is the InChIKey of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The InChIKey is LVFOIIDVNCPDSS-AATRIKPKSA-N. The full InChI is InChI=1S/C20H15Br3O3S/c1-11-7-16(12(2)27-11)19(24)6-5-14-3-4-15(26-14)10-25-20-17(22)8-13(21)9-18(20)23/h3-9H,10H2,1-2H3/b6-5+.

What are the key properties of (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

(E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 575.12 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-(2,5-dimethylthiophen-3-yl)-3-[5-[(2,4,6-tribromophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19556920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).