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

C30H34BrFN2O4 — CID 20516005

IUPAC3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N
InChIInChI=1S/C30H34BrFN2O4/c1-4-34(5-2)20-24-18-23(19-26(31)27(24)33)28(35)37-16-9-17-38-29(36)30(3,32)25-14-12-22(13-15-25)21-10-7-6-8-11-21/h6-8,10-15,18-19H,4-5,9,16-17,20,33H2,1-3H3
InChIKeyMKZKVBDAWSJFJL-UHFFFAOYSA-N
MW585.51 g/mol
LogP6.52
Rot. Bonds12

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

3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516005) has the molecular formula C30H34BrFN2O4 and a molecular weight of 585.51 g/mol. Its IUPAC name is 3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
PubChem CID20516005
Molecular FormulaC30H34BrFN2O4
Molecular Weight585.51 g/mol
Exact Mass584.17
IUPAC Name3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N
InChIInChI=1S/C30H34BrFN2O4/c1-4-34(5-2)20-24-18-23(19-26(31)27(24)33)28(35)37-16-9-17-38-29(36)30(3,32)25-14-12-22(13-15-25)21-10-7-6-8-11-21/h6-8,10-15,18-19H,4-5,9,16-17,20,33H2,1-3H3
InChIKeyMKZKVBDAWSJFJL-UHFFFAOYSA-N
XLogP6.52
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 56.52
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
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
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 3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The IUPAC name of 3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516005) is 3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for 3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The canonical SMILES for 3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N.
What is the InChIKey of 3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The InChIKey is MKZKVBDAWSJFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrFN2O4/c1-4-34(5-2)20-24-18-23(19-26(31)27(24)33)28(35)37-16-9-17-38-29(36)30(3,32)25-14-12-22(13-15-25)21-10-7-6-8-11-21/h6-8,10-15,18-19H,4-5,9,16-17,20,33H2,1-3H3.
What are the key properties of 3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 585.51 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).