(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one

C25H21F2NO6 — CID 19542727

About (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one

(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19542727) has the molecular formula C25H21F2NO6 and a molecular weight of 469.44 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19542727
• Molecular Formula: C25H21F2NO6
• Molecular Weight: 469.44 g/mol
• Exact Mass: 469.13
• IUPAC Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1COc1cc(C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H21F2NO6/c1-16-6-9-21(28(30)31)24(12-16)33-15-19-13-17(8-11-23(19)32-2)7-10-22(29)18-4-3-5-20(14-18)34-25(26)27/h3-14,25H,15H2,1-2H3/b10-7+
• InChIKey: TWGNHKMOYXUCQX-JXMROGBWSA-N
• XLogP: 5.99
• TPSA: 87.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.44
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19542727) is (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1COc1cc(C)ccc1[N+](=O)[O-].

What is the InChIKey of (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

The InChIKey is TWGNHKMOYXUCQX-JXMROGBWSA-N. The full InChI is InChI=1S/C25H21F2NO6/c1-16-6-9-21(28(30)31)24(12-16)33-15-19-13-17(8-11-23(19)32-2)7-10-22(29)18-4-3-5-20(14-18)34-25(26)27/h3-14,25H,15H2,1-2H3/b10-7+.

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

(E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 469.44 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(difluoromethoxy)phenyl]-3-[4-methoxy-3-[(5-methyl-2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).