(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

C22H18BrClO3S — CID 19555107

About (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one

(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (PubChem CID 19555107) has the molecular formula C22H18BrClO3S and a molecular weight of 477.81 g/mol. Its IUPAC name is (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
• PubChem CID: 19555107
• Molecular Formula: C22H18BrClO3S
• Molecular Weight: 477.81 g/mol
• Exact Mass: 475.98
• IUPAC Name: (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1COc1ccc(Br)cc1Cl
• InChI: InChI=1S/C22H18BrClO3S/c1-14-3-10-22(28-14)19(25)7-4-15-5-8-20(26-2)16(11-15)13-27-21-9-6-17(23)12-18(21)24/h3-12H,13H2,1-2H3/b7-4+
• InChIKey: NIHYFQAIQAJKAL-QPJJXVBHSA-N
• XLogP: 6.96
• TPSA: 35.53 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.81
LogP ≤ 5	6.96
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-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one (CID 19555107) is (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(C)s2)cc1COc1ccc(Br)cc1Cl.

What is the InChIKey of (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?

The InChIKey is NIHYFQAIQAJKAL-QPJJXVBHSA-N. The full InChI is InChI=1S/C22H18BrClO3S/c1-14-3-10-22(28-14)19(25)7-4-15-5-8-20(26-2)16(11-15)13-27-21-9-6-17(23)12-18(21)24/h3-12H,13H2,1-2H3/b7-4+.

What are the key properties of (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one?

(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one has a molecular weight of 477.81 g/mol, XLogP of 6.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(5-methylthiophen-2-yl)prop-2-en-1-one is sourced from PubChem (CID 19555107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).