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

C29H32BrFN2O4 — CID 20516021

IUPAC2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N
InChIInChI=1S/C29H32BrFN2O4/c1-4-33(5-2)19-23-17-22(18-25(30)26(23)32)27(34)36-15-16-37-28(35)29(3,31)24-13-11-21(12-14-24)20-9-7-6-8-10-20/h6-14,17-18H,4-5,15-16,19,32H2,1-3H3
InChIKeyTZOLHGGYZWBETE-UHFFFAOYSA-N
MW571.49 g/mol
LogP6.12
Rot. Bonds11

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

2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516021) has the molecular formula C29H32BrFN2O4 and a molecular weight of 571.49 g/mol. Its IUPAC name is 2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
PubChem CID20516021
Molecular FormulaC29H32BrFN2O4
Molecular Weight571.49 g/mol
Exact Mass570.15
IUPAC Name2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N
InChIInChI=1S/C29H32BrFN2O4/c1-4-33(5-2)19-23-17-22(18-25(30)26(23)32)27(34)36-15-16-37-28(35)29(3,31)24-13-11-21(12-14-24)20-9-7-6-8-10-20/h6-14,17-18H,4-5,15-16,19,32H2,1-3H3
InChIKeyTZOLHGGYZWBETE-UHFFFAOYSA-N
XLogP6.12
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Aba 571
CID 171614
2-Amino-3-bromo-5-carbethoxy-N,N-diethylbenzylamine
CID 171615
3-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516005
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516053
6-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516065
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate
CID 20516089
2-[Ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516091
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 20516116
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate
CID 20516119
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516145
2-[Ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516161
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(methyl)amino]methyl]benzoate
CID 20516181

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The IUPAC name of 2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516021) is 2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for 2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The canonical SMILES for 2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N.
What is the InChIKey of 2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The InChIKey is TZOLHGGYZWBETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrFN2O4/c1-4-33(5-2)19-23-17-22(18-25(30)26(23)32)27(34)36-15-16-37-28(35)29(3,31)24-13-11-21(12-14-24)20-9-7-6-8-10-20/h6-14,17-18H,4-5,15-16,19,32H2,1-3H3.
What are the key properties of 2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 571.49 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).