(E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one

C27H18F4O3 — CID 19561191

About (E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one

(E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 19561191) has the molecular formula C27H18F4O3 and a molecular weight of 466.43 g/mol. Its IUPAC name is (E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
• PubChem CID: 19561191
• Molecular Formula: C27H18F4O3
• Molecular Weight: 466.43 g/mol
• Exact Mass: 466.12
• IUPAC Name: (E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C27H18F4O3/c1-33-24-11-7-16(6-10-23(32)19-9-8-17-4-2-3-5-18(17)13-19)12-20(24)15-34-27-25(30)21(28)14-22(29)26(27)31/h2-14H,15H2,1H3/b10-6+
• InChIKey: PTUWROSTILNGCR-UXBLZVDNSA-N
• XLogP: 6.88
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.43
LogP ≤ 5	6.88
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one (CID 19561191) is (E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is PTUWROSTILNGCR-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H18F4O3/c1-33-24-11-7-16(6-10-23(32)19-9-8-17-4-2-3-5-18(17)13-19)12-20(24)15-34-27-25(30)21(28)14-22(29)26(27)31/h2-14H,15H2,1H3/b10-6+.

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

(E)-3-[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 466.43 g/mol, XLogP of 6.88, 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-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 19561191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).