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

C32H38BrFN2O4 — CID 20516145

IUPAC5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N
InChIInChI=1S/C32H38BrFN2O4/c1-4-36(5-2)22-26-20-25(21-28(33)29(26)35)30(37)39-18-10-7-11-19-40-31(38)32(3,34)27-16-14-24(15-17-27)23-12-8-6-9-13-23/h6,8-9,12-17,20-21H,4-5,7,10-11,18-19,22,35H2,1-3H3
InChIKeyCOAIEZAEEBVISJ-UHFFFAOYSA-N
MW613.57 g/mol
LogP7.30
Rot. Bonds14

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

5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516145) has the molecular formula C32H38BrFN2O4 and a molecular weight of 613.57 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
PubChem CID20516145
Molecular FormulaC32H38BrFN2O4
Molecular Weight613.57 g/mol
Exact Mass612.20
IUPAC Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N
InChIInChI=1S/C32H38BrFN2O4/c1-4-36(5-2)22-26-20-25(21-28(33)29(26)35)30(37)39-18-10-7-11-19-40-31(38)32(3,34)27-16-14-24(15-17-27)23-12-8-6-9-13-23/h6,8-9,12-17,20-21H,4-5,7,10-11,18-19,22,35H2,1-3H3
InChIKeyCOAIEZAEEBVISJ-UHFFFAOYSA-N
XLogP7.30
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.57
LogP ≤ 57.30
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
2-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516021
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
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 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516145) is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The canonical SMILES for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N.
What is the InChIKey of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The InChIKey is COAIEZAEEBVISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrFN2O4/c1-4-36(5-2)22-26-20-25(21-28(33)29(26)35)30(37)39-18-10-7-11-19-40-31(38)32(3,34)27-16-14-24(15-17-27)23-12-8-6-9-13-23/h6,8-9,12-17,20-21H,4-5,7,10-11,18-19,22,35H2,1-3H3.
What are the key properties of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 613.57 g/mol, XLogP of 7.30, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).