methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate

C28H28F3NO5 — CID 58007671

About methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate

methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate (PubChem CID 58007671) has the molecular formula C28H28F3NO5 and a molecular weight of 515.53 g/mol. Its IUPAC name is methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate.

Molecular Properties

• Compound Name: methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
• PubChem CID: 58007671
• Molecular Formula: C28H28F3NO5
• Molecular Weight: 515.53 g/mol
• Exact Mass: 515.19
• IUPAC Name: methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
• SMILES: CCCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1N(CCCc1ccccc1)C(=O)C(=O)OC
• InChI: InChI=1S/C28H28F3NO5/c1-3-18-36-25-16-13-22(21-11-14-23(15-12-21)37-28(29,30)31)19-24(25)32(26(33)27(34)35-2)17-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-16,19H,3,7,10,17-18H2,1-2H3
• InChIKey: ZMWJIDTVHFTQGC-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.53
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?

The IUPAC name of methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate (CID 58007671) is methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate.

What is the SMILES notation for methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?

The canonical SMILES for methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate is CCCOc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1N(CCCc1ccccc1)C(=O)C(=O)OC.

What is the InChIKey of methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?

The InChIKey is ZMWJIDTVHFTQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO5/c1-3-18-36-25-16-13-22(21-11-14-23(15-12-21)37-28(29,30)31)19-24(25)32(26(33)27(34)35-2)17-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-16,19H,3,7,10,17-18H2,1-2H3.

What are the key properties of methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate?

methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate has a molecular weight of 515.53 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-oxo-2-[N-(3-phenylpropyl)-2-propoxy-5-[4-(trifluoromethoxy)phenyl]anilino]acetate is sourced from PubChem (CID 58007671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).