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

C21H15F2NO6 — CID 19542852

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

(E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (PubChem CID 19542852) has the molecular formula C21H15F2NO6 and a molecular weight of 415.35 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• PubChem CID: 19542852
• Molecular Formula: C21H15F2NO6
• Molecular Weight: 415.35 g/mol
• Exact Mass: 415.09
• IUPAC Name: (E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C21H15F2NO6/c22-21(23)30-16-7-5-14(6-8-16)19(25)12-11-15-9-10-17(29-15)13-28-20-4-2-1-3-18(20)24(26)27/h1-12,21H,13H2/b12-11+
• InChIKey: PKLZZOJOLQHKQQ-VAWYXSNFSA-N
• XLogP: 5.26
• TPSA: 91.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.35
LogP ≤ 5	5.26
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-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one (CID 19542852) is (E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1)c1ccc(OC(F)F)cc1.

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

The InChIKey is PKLZZOJOLQHKQQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H15F2NO6/c22-21(23)30-16-7-5-14(6-8-16)19(25)12-11-15-9-10-17(29-15)13-28-20-4-2-1-3-18(20)24(26)27/h1-12,21H,13H2/b12-11+.

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

(E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one has a molecular weight of 415.35 g/mol, XLogP of 5.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(difluoromethoxy)phenyl]-3-[5-[(2-nitrophenoxy)methyl]furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 19542852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).