ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate

C32H38FNO5 — CID 58903168

About ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate

ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate (PubChem CID 58903168) has the molecular formula C32H38FNO5 and a molecular weight of 535.66 g/mol. Its IUPAC name is ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
• PubChem CID: 58903168
• Molecular Formula: C32H38FNO5
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.27
• IUPAC Name: ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
• SMILES: CCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OCCN(CC)C(C)=O)cc3C)c2)cc1F
• InChI: InChI=1S/C32H38FNO5/c1-6-34(24(5)35)15-16-38-29-17-22(3)32(23(4)18-29)27-10-8-9-25(19-27)21-39-28-13-11-26(30(33)20-28)12-14-31(36)37-7-2/h8-11,13,17-20H,6-7,12,14-16,21H2,1-5H3
• InChIKey: GMZGOINWABYSJH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate?

The IUPAC name of ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate (CID 58903168) is ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate.

What is the SMILES notation for ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate?

The canonical SMILES for ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate is CCOC(=O)CCc1ccc(OCc2cccc(-c3c(C)cc(OCCN(CC)C(C)=O)cc3C)c2)cc1F.

What is the InChIKey of ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate?

The InChIKey is GMZGOINWABYSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FNO5/c1-6-34(24(5)35)15-16-38-29-17-22(3)32(23(4)18-29)27-10-8-9-25(19-27)21-39-28-13-11-26(30(33)20-28)12-14-31(36)37-7-2/h8-11,13,17-20H,6-7,12,14-16,21H2,1-5H3.

What are the key properties of ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate?

ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate has a molecular weight of 535.66 g/mol, XLogP of 6.43, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate is sourced from PubChem (CID 58903168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).