methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate

C32H32F3NO4 — CID 67485766

About methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate

methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate (PubChem CID 67485766) has the molecular formula C32H32F3NO4 and a molecular weight of 551.61 g/mol. Its IUPAC name is methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate
• PubChem CID: 67485766
• Molecular Formula: C32H32F3NO4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.23
• IUPAC Name: methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate
• SMILES: C=CCC(=CCCc1ccc(C(=O)NCCC(=O)OC)cc1)COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C32H32F3NO4/c1-3-5-24(7-4-6-23-8-10-27(11-9-23)31(38)36-21-20-30(37)39-2)22-40-29-18-14-26(15-19-29)25-12-16-28(17-13-25)32(33,34)35/h3,7-19H,1,4-6,20-22H2,2H3,(H,36,38)
• InChIKey: HWSSPRXYHZYKDR-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate?

The IUPAC name of methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate (CID 67485766) is methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate?

The canonical SMILES for methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate is C=CCC(=CCCc1ccc(C(=O)NCCC(=O)OC)cc1)COc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.

What is the InChIKey of methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate?

The InChIKey is HWSSPRXYHZYKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3NO4/c1-3-5-24(7-4-6-23-8-10-27(11-9-23)31(38)36-21-20-30(37)39-2)22-40-29-18-14-26(15-19-29)25-12-16-28(17-13-25)32(33,34)35/h3,7-19H,1,4-6,20-22H2,2H3,(H,36,38).

What are the key properties of methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate?

methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate has a molecular weight of 551.61 g/mol, XLogP of 7.18, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]hepta-3,6-dienyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67485766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).