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

C25H21F2NO7 — CID 19542997

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

(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (PubChem CID 19542997) has the molecular formula C25H21F2NO7 and a molecular weight of 485.44 g/mol. Its IUPAC name is (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• PubChem CID: 19542997
• Molecular Formula: C25H21F2NO7
• Molecular Weight: 485.44 g/mol
• Exact Mass: 485.13
• IUPAC Name: (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one
• SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)c(OC)c2)cc1COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H21F2NO7/c1-32-21-11-8-16(13-18(21)15-34-22-6-4-3-5-19(22)28(30)31)7-10-20(29)17-9-12-23(35-25(26)27)24(14-17)33-2/h3-14,25H,15H2,1-2H3/b10-7+
• InChIKey: CLJIPXATSYGYHH-JXMROGBWSA-N
• XLogP: 5.69
• TPSA: 97.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one (CID 19542997) is (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(OC(F)F)c(OC)c2)cc1COc1ccccc1[N+](=O)[O-].

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

The InChIKey is CLJIPXATSYGYHH-JXMROGBWSA-N. The full InChI is InChI=1S/C25H21F2NO7/c1-32-21-11-8-16(13-18(21)15-34-22-6-4-3-5-19(22)28(30)31)7-10-20(29)17-9-12-23(35-25(26)27)24(14-17)33-2/h3-14,25H,15H2,1-2H3/b10-7+.

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

(E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one has a molecular weight of 485.44 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(difluoromethoxy)-3-methoxyphenyl]-3-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 19542997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).