Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate

C₃₁H₃₈FNO₄ — CID 143103937

About Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate

Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate (PubChem CID 143103937) has the molecular formula C₃₁H₃₈FNO₄ and a molecular weight of 507.65 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
• PubChem CID: 143103937
• Molecular Formula: C₃₁H₃₈FNO₄
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.28
• IUPAC Name: ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate
• SMILES: CCOCCOCc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1
• InChI: InChI=1S/C31H38FNO4/c1-5-35-14-15-36-21-25-16-22(3)31(23(4)17-25)27-9-7-8-24(18-27)20-33-28-12-10-26(29(32)19-28)11-13-30(34)37-6-2/h7-10,12,16-19,33H,5-6,11,13-15,20-21H2,1-4H3
• InChIKey: IZWXASIPDXDHPW-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?

The IUPAC name of Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate (CID 143103937) is ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate.

What is the SMILES notation for Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?

The canonical SMILES for Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate is CCOCCOCc1cc(C)c(-c2cccc(CNc3ccc(CCC(=O)OCC)c(F)c3)c2)c(C)c1.

What is the InChIKey of Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?

The InChIKey is IZWXASIPDXDHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FNO4/c1-5-35-14-15-36-21-25-16-22(3)31(23(4)17-25)27-9-7-8-24(18-27)20-33-28-12-10-26(29(32)19-28)11-13-30(34)37-6-2/h7-10,12,16-19,33H,5-6,11,13-15,20-21H2,1-4H3.

What are the key properties of Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate?

Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate has a molecular weight of 507.65 g/mol, XLogP of 6.77, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-[4-[[3-[4-(2-ethoxyethoxymethyl)-2,6-dimethylphenyl]phenyl]methylamino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 143103937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143103937 — identifiers, structure, computed properties (public domain)

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