(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one

C24H17F5O3 — CID 19570905

About (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one

(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one (PubChem CID 19570905) has the molecular formula C24H17F5O3 and a molecular weight of 448.39 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
• PubChem CID: 19570905
• Molecular Formula: C24H17F5O3
• Molecular Weight: 448.39 g/mol
• Exact Mass: 448.11
• IUPAC Name: (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C24H17F5O3/c1-13-4-3-5-15(10-13)17(30)8-6-14-7-9-18(31-2)16(11-14)12-32-24-22(28)20(26)19(25)21(27)23(24)29/h3-11H,12H2,1-2H3/b8-6+
• InChIKey: MZJAUZUVCYSDJI-SOFGYWHQSA-N
• XLogP: 6.17
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.39
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one (CID 19570905) is (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(C)c2)cc1COc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?

The InChIKey is MZJAUZUVCYSDJI-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H17F5O3/c1-13-4-3-5-15(10-13)17(30)8-6-14-7-9-18(31-2)16(11-14)12-32-24-22(28)20(26)19(25)21(27)23(24)29/h3-11H,12H2,1-2H3/b8-6+.

What are the key properties of (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one?

(E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one has a molecular weight of 448.39 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-methoxy-3-[(2,3,4,5,6-pentafluorophenoxy)methyl]phenyl]-1-(3-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19570905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).