(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

C28H28F2O6 — CID 19550848

About (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 19550848) has the molecular formula C28H28F2O6 and a molecular weight of 498.52 g/mol. Its IUPAC name is (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19550848
• Molecular Formula: C28H28F2O6
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.19
• IUPAC Name: (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
• SMILES: CCOc1ccc(COc2ccc(/C=C/C(=O)c3ccc(OC(F)F)c(OC)c3)cc2)cc1OCC
• InChI: InChI=1S/C28H28F2O6/c1-4-33-24-14-9-20(16-27(24)34-5-2)18-35-22-11-6-19(7-12-22)8-13-23(31)21-10-15-25(36-28(29)30)26(17-21)32-3/h6-17,28H,4-5,18H2,1-3H3/b13-8+
• InChIKey: ZWDRRZBPNBIRMR-MDWZMJQESA-N
• XLogP: 6.57
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (CID 19550848) is (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is CCOc1ccc(COc2ccc(/C=C/C(=O)c3ccc(OC(F)F)c(OC)c3)cc2)cc1OCC.

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

The InChIKey is ZWDRRZBPNBIRMR-MDWZMJQESA-N. The full InChI is InChI=1S/C28H28F2O6/c1-4-33-24-14-9-20(16-27(24)34-5-2)18-35-22-11-6-19(7-12-22)8-13-23(31)21-10-15-25(36-28(29)30)26(17-21)32-3/h6-17,28H,4-5,18H2,1-3H3/b13-8+.

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

(E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 498.52 g/mol, XLogP of 6.57, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19550848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).