(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one

C24H17Br3F2O4 — CID 19542767

About (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19542767) has the molecular formula C24H17Br3F2O4 and a molecular weight of 647.10 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19542767
• Molecular Formula: C24H17Br3F2O4
• Molecular Weight: 647.10 g/mol
• Exact Mass: 643.86
• IUPAC Name: (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1COc1c(Br)cc(Br)cc1Br
• InChI: InChI=1S/C24H17Br3F2O4/c1-31-22-9-3-14(2-8-21(30)15-4-6-18(7-5-15)33-24(28)29)10-16(22)13-32-23-19(26)11-17(25)12-20(23)27/h2-12,24H,13H2,1H3/b8-2+
• InChIKey: HEWDATHBNJYRFH-KRXBUXKQSA-N
• XLogP: 8.06
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.10
LogP ≤ 5	8.06
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-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19542767) is (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc1COc1c(Br)cc(Br)cc1Br.

What is the InChIKey of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one?

The InChIKey is HEWDATHBNJYRFH-KRXBUXKQSA-N. The full InChI is InChI=1S/C24H17Br3F2O4/c1-31-22-9-3-14(2-8-21(30)15-4-6-18(7-5-15)33-24(28)29)10-16(22)13-32-23-19(26)11-17(25)12-20(23)27/h2-12,24H,13H2,1H3/b8-2+.

What are the key properties of (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one?

(E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 647.10 g/mol, XLogP of 8.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(2,4,6-tribromophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).