(E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

C31H32F2N2O6 — CID 67731425

About (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 67731425) has the molecular formula C31H32F2N2O6 and a molecular weight of 566.60 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 67731425
• Molecular Formula: C31H32F2N2O6
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.22
• IUPAC Name: (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: CCOc1ccc(/C(=C\C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2cc(F)cc(F)c2)cc1
• InChI: InChI=1S/C31H32F2N2O6/c1-5-41-25-8-6-20(7-9-25)26(21-14-23(32)18-24(33)15-21)19-29(36)34-10-12-35(13-11-34)31(37)22-16-27(38-2)30(40-4)28(17-22)39-3/h6-9,14-19H,5,10-13H2,1-4H3/b26-19+
• InChIKey: VDVWPYRJWPCXQK-LGUFXXKBSA-N
• XLogP: 4.81
• TPSA: 77.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	4.81
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-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one (CID 67731425) is (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is CCOc1ccc(/C(=C\C(=O)N2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c2cc(F)cc(F)c2)cc1.

What is the InChIKey of (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is VDVWPYRJWPCXQK-LGUFXXKBSA-N. The full InChI is InChI=1S/C31H32F2N2O6/c1-5-41-25-8-6-20(7-9-25)26(21-14-23(32)18-24(33)15-21)19-29(36)34-10-12-35(13-11-34)31(37)22-16-27(38-2)30(40-4)28(17-22)39-3/h6-9,14-19H,5,10-13H2,1-4H3/b26-19+.

What are the key properties of (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one?

(E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 566.60 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3,5-difluorophenyl)-3-(4-ethoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 67731425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).