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

C24H18F3NO6 — CID 19541108

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

(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (PubChem CID 19541108) has the molecular formula C24H18F3NO6 and a molecular weight of 473.40 g/mol. Its IUPAC name is (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19541108
• Molecular Formula: C24H18F3NO6
• Molecular Weight: 473.40 g/mol
• Exact Mass: 473.11
• IUPAC Name: (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2cccc(OC(F)F)c2)cc1COc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H18F3NO6/c1-32-22-10-6-15(5-9-21(29)16-3-2-4-19(12-16)34-24(26)27)11-17(22)14-33-23-13-18(25)7-8-20(23)28(30)31/h2-13,24H,14H2,1H3/b9-5+
• InChIKey: FERFYWNFFJFFCR-WEVVVXLNSA-N
• XLogP: 5.82
• 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	473.40
LogP ≤ 5	5.82
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-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one (CID 19541108) is (E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one.

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

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

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

The InChIKey is FERFYWNFFJFFCR-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H18F3NO6/c1-32-22-10-6-15(5-9-21(29)16-3-2-4-19(12-16)34-24(26)27)11-17(22)14-33-23-13-18(25)7-8-20(23)28(30)31/h2-13,24H,14H2,1H3/b9-5+.

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

(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one has a molecular weight of 473.40 g/mol, XLogP of 5.82, 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-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19541108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).