ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate

C32H34F3NO4 — CID 54481269

About ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate

ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate (PubChem CID 54481269) has the molecular formula C32H34F3NO4 and a molecular weight of 553.62 g/mol. Its IUPAC name is ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate
• PubChem CID: 54481269
• Molecular Formula: C32H34F3NO4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(OCCCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)c(F)c3)CC2)c(OC)c1
• InChI: InChI=1S/C32H34F3NO4/c1-3-39-31(37)20-22-5-12-29(30(19-22)38-2)40-18-4-15-36-16-13-24(14-17-36)32(23-6-9-26(33)10-7-23)25-8-11-27(34)28(35)21-25/h5-12,19,21H,3-4,13-18,20H2,1-2H3
• InChIKey: XPDKZACSVINLBN-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate?

The IUPAC name of ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate (CID 54481269) is ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate?

The canonical SMILES for ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate is CCOC(=O)Cc1ccc(OCCCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)c(F)c3)CC2)c(OC)c1.

What is the InChIKey of ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate?

The InChIKey is XPDKZACSVINLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3NO4/c1-3-39-31(37)20-22-5-12-29(30(19-22)38-2)40-18-4-15-36-16-13-24(14-17-36)32(23-6-9-26(33)10-7-23)25-8-11-27(34)28(35)21-25/h5-12,19,21H,3-4,13-18,20H2,1-2H3.

What are the key properties of ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate?

ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate has a molecular weight of 553.62 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[3-[4-[(3,4-difluorophenyl)-(4-fluorophenyl)methylidene]piperidin-1-yl]propoxy]-3-methoxyphenyl]acetate is sourced from PubChem (CID 54481269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).