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

C30H24F2O4 — CID 19542725

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

(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19542725) has the molecular formula C30H24F2O4 and a molecular weight of 486.51 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19542725
• Molecular Formula: C30H24F2O4
• Molecular Weight: 486.51 g/mol
• Exact Mass: 486.16
• IUPAC Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1COc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C30H24F2O4/c1-34-29-17-11-21(10-16-28(33)24-8-5-9-27(19-24)36-30(31)32)18-25(29)20-35-26-14-12-23(13-15-26)22-6-3-2-4-7-22/h2-19,30H,20H2,1H3/b16-10+
• InChIKey: JAPAWSADTYHWMU-MHWRWJLKSA-N
• XLogP: 7.44
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.51
LogP ≤ 5	7.44
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-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one (CID 19542725) is (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1COc1ccc(-c2ccccc2)cc1.

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

The InChIKey is JAPAWSADTYHWMU-MHWRWJLKSA-N. The full InChI is InChI=1S/C30H24F2O4/c1-34-29-17-11-21(10-16-28(33)24-8-5-9-27(19-24)36-30(31)32)18-25(29)20-35-26-14-12-23(13-15-26)22-6-3-2-4-7-22/h2-19,30H,20H2,1H3/b16-10+.

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

(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 486.51 g/mol, XLogP of 7.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(4-phenylphenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).