(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one

C20H13BrCl2O3 — CID 19569130

About (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one

(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 19569130) has the molecular formula C20H13BrCl2O3 and a molecular weight of 452.13 g/mol. Its IUPAC name is (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
• PubChem CID: 19569130
• Molecular Formula: C20H13BrCl2O3
• Molecular Weight: 452.13 g/mol
• Exact Mass: 449.94
• IUPAC Name: (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C20H13BrCl2O3/c21-14-2-4-15(5-3-14)25-12-17-7-6-16(26-17)8-10-20(24)13-1-9-18(22)19(23)11-13/h1-11H,12H2/b10-8+
• InChIKey: FEEMZKMDRQHCKN-CSKARUKUSA-N
• XLogP: 6.82
• TPSA: 39.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.13
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one (CID 19569130) is (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is FEEMZKMDRQHCKN-CSKARUKUSA-N. The full InChI is InChI=1S/C20H13BrCl2O3/c21-14-2-4-15(5-3-14)25-12-17-7-6-16(26-17)8-10-20(24)13-1-9-18(22)19(23)11-13/h1-11H,12H2/b10-8+.

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

(E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 452.13 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 19569130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).