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

C21H18BrClN2O3 — CID 19543253

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

(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 19543253) has the molecular formula C21H18BrClN2O3 and a molecular weight of 461.74 g/mol. Its IUPAC name is (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
• PubChem CID: 19543253
• Molecular Formula: C21H18BrClN2O3
• Molecular Weight: 461.74 g/mol
• Exact Mass: 460.02
• IUPAC Name: (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1COc1ccc(Br)cc1Cl
• InChI: InChI=1S/C21H18BrClN2O3/c1-25-12-16(11-24-25)19(26)6-3-14-4-7-20(27-2)15(9-14)13-28-21-8-5-17(22)10-18(21)23/h3-12H,13H2,1-2H3/b6-3+
• InChIKey: WGCOFUSSJNJSGA-ZZXKWVIFSA-N
• XLogP: 5.32
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.74
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(1-methylpyrazol-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 19543253) is (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cnn(C)c2)cc1COc1ccc(Br)cc1Cl.

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

The InChIKey is WGCOFUSSJNJSGA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C21H18BrClN2O3/c1-25-12-16(11-24-25)19(26)6-3-14-4-7-20(27-2)15(9-14)13-28-21-8-5-17(22)10-18(21)23/h3-12H,13H2,1-2H3/b6-3+.

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

(E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 461.74 g/mol, XLogP of 5.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 19543253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).