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

C36H44BrFN2O4 — CID 20516053

IUPAC5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1cc(C(=O)OCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C36H44BrFN2O4/c1-3-40(31-15-9-5-10-16-31)25-29-23-28(24-32(37)33(29)39)34(41)43-21-11-6-12-22-44-35(42)36(2,38)30-19-17-27(18-20-30)26-13-7-4-8-14-26/h4,7-8,13-14,17-20,23-24,31H,3,5-6,9-12,15-16,21-22,25,39H2,1-2H3
InChIKeySWCDDPPQCSMCMQ-UHFFFAOYSA-N
MW667.66 g/mol
LogP8.61
Rot. Bonds14

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

5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (PubChem CID 20516053) has the molecular formula C36H44BrFN2O4 and a molecular weight of 667.66 g/mol. Its IUPAC name is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.

Molecular Properties

Compound Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
PubChem CID20516053
Molecular FormulaC36H44BrFN2O4
Molecular Weight667.66 g/mol
Exact Mass666.25
IUPAC Name5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1cc(C(=O)OCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C36H44BrFN2O4/c1-3-40(31-15-9-5-10-16-31)25-29-23-28(24-32(37)33(29)39)34(41)43-21-11-6-12-22-44-35(42)36(2,38)30-19-17-27(18-20-30)26-13-7-4-8-14-26/h4,7-8,13-14,17-20,23-24,31H,3,5-6,9-12,15-16,21-22,25,39H2,1-2H3
InChIKeySWCDDPPQCSMCMQ-UHFFFAOYSA-N
XLogP8.61
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.66
LogP ≤ 58.61
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
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 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The IUPAC name of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (CID 20516053) is 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.
What is the SMILES notation for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The canonical SMILES for 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is CCN(Cc1cc(C(=O)OCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The InChIKey is SWCDDPPQCSMCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44BrFN2O4/c1-3-40(31-15-9-5-10-16-31)25-29-23-28(24-32(37)33(29)39)34(41)43-21-11-6-12-22-44-35(42)36(2,38)30-19-17-27(18-20-30)26-13-7-4-8-14-26/h4,7-8,13-14,17-20,23-24,31H,3,5-6,9-12,15-16,21-22,25,39H2,1-2H3.
What are the key properties of 5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
5-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate has a molecular weight of 667.66 g/mol, XLogP of 8.61, 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-[[cyclohexyl(ethyl)amino]methyl]benzoate is sourced from PubChem (CID 20516053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).