(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

C25H21BrF2O5 — CID 19543082

About (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 19543082) has the molecular formula C25H21BrF2O5 and a molecular weight of 519.34 g/mol. Its IUPAC name is (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19543082
• Molecular Formula: C25H21BrF2O5
• Molecular Weight: 519.34 g/mol
• Exact Mass: 518.05
• IUPAC Name: (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)c(OC)c2)cc1COc1cccc(Br)c1
• InChI: InChI=1S/C25H21BrF2O5/c1-30-22-10-7-16(12-18(22)15-32-20-5-3-4-19(26)14-20)6-9-21(29)17-8-11-23(33-25(27)28)24(13-17)31-2/h3-14,25H,15H2,1-2H3/b9-6+
• InChIKey: HVVACIZNHMQODR-RMKNXTFCSA-N
• XLogP: 6.54
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.34
LogP ≤ 5	6.54
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-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (CID 19543082) is (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)c(OC)c2)cc1COc1cccc(Br)c1.

What is the InChIKey of (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?

The InChIKey is HVVACIZNHMQODR-RMKNXTFCSA-N. The full InChI is InChI=1S/C25H21BrF2O5/c1-30-22-10-7-16(12-18(22)15-32-20-5-3-4-19(26)14-20)6-9-21(29)17-8-11-23(33-25(27)28)24(13-17)31-2/h3-14,25H,15H2,1-2H3/b9-6+.

What are the key properties of (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?

(E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 519.34 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19543082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).