2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

C31H36BrFN2O5 — CID 20516191

About 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516191) has the molecular formula C31H36BrFN2O5 and a molecular weight of 615.54 g/mol. Its IUPAC name is 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

• Compound Name: 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
• PubChem CID: 20516191
• Molecular Formula: C31H36BrFN2O5
• Molecular Weight: 615.54 g/mol
• Exact Mass: 614.18
• IUPAC Name: 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
• SMILES: CCN(CC)Cc1cc(C(=O)OCCOCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N
• InChI: InChI=1S/C31H36BrFN2O5/c1-4-35(5-2)21-25-19-24(20-27(32)28(25)34)29(36)39-17-15-38-16-18-40-30(37)31(3,33)26-13-11-23(12-14-26)22-9-7-6-8-10-22/h6-14,19-20H,4-5,15-18,21,34H2,1-3H3
• InChIKey: DNZLPYMOQCJTHI-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 91.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?

The IUPAC name of 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516191) is 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

What is the SMILES notation for 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?

The canonical SMILES for 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCOCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N.

What is the InChIKey of 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?

The InChIKey is DNZLPYMOQCJTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrFN2O5/c1-4-35(5-2)21-25-19-24(20-27(32)28(25)34)29(36)39-17-15-38-16-18-40-30(37)31(3,33)26-13-11-23(12-14-26)22-9-7-6-8-10-22/h6-14,19-20H,4-5,15-18,21,34H2,1-3H3.

What are the key properties of 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?

2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 615.54 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethoxy]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).