6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

C33H40BrFN2O4 — CID 20516065

IUPAC6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N
InChIInChI=1S/C33H40BrFN2O4/c1-4-37(5-2)23-27-21-26(22-29(34)30(27)36)31(38)40-19-11-6-7-12-20-41-32(39)33(3,35)28-17-15-25(16-18-28)24-13-9-8-10-14-24/h8-10,13-18,21-22H,4-7,11-12,19-20,23,36H2,1-3H3
InChIKeyXSQOABLYARJQCF-UHFFFAOYSA-N
MW627.60 g/mol
LogP7.69
Rot. Bonds15

About 6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516065) has the molecular formula C33H40BrFN2O4 and a molecular weight of 627.60 g/mol. Its IUPAC name is 6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
PubChem CID20516065
Molecular FormulaC33H40BrFN2O4
Molecular Weight627.60 g/mol
Exact Mass626.22
IUPAC Name6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N
InChIInChI=1S/C33H40BrFN2O4/c1-4-37(5-2)23-27-21-26(22-29(34)30(27)36)31(38)40-19-11-6-7-12-20-41-32(39)33(3,35)28-17-15-25(16-18-28)24-13-9-8-10-14-24/h8-10,13-18,21-22H,4-7,11-12,19-20,23,36H2,1-3H3
InChIKeyXSQOABLYARJQCF-UHFFFAOYSA-N
XLogP7.69
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.60
LogP ≤ 57.69
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

6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516477
5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516059
4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516037
5-chloropentyl 4-amino-3-bromo-5-[[methyl(propyl)amino]methyl]benzoate
CID 54226134
(1-hydroxy-4-methoxy-4-naphthalen-1-yl-3-oxopentan-2-yl) 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 70565127
dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
CID 161352792
2-acetyloxyethyl 4-amino-3-chloro-5-(diethylaminomethyl)benzoate
CID 20516395
1-(4-amino-3-bromo-5-ethylphenyl)-2-(diethylamino)ethanone
CID 163457005
5-[5-(2,2,2-trifluoroacetyl)oxypentoxy]pentyl benzoate
CID 86099446
1,1'-biphenyl;butyl benzoate
CID 67401065
sodium;2-fluoro-2-(4-phenylphenyl)propanoate;dihydrate
CID 69241749
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The IUPAC name of 6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516065) is 6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for 6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The canonical SMILES for 6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCCCCCOC(=O)C(C)(F)c2ccc(-c3ccccc3)cc2)cc(Br)c1N.
What is the InChIKey of 6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The InChIKey is XSQOABLYARJQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrFN2O4/c1-4-37(5-2)23-27-21-26(22-29(34)30(27)36)31(38)40-19-11-6-7-12-20-41-32(39)33(3,35)28-17-15-25(16-18-28)24-13-9-8-10-14-24/h8-10,13-18,21-22H,4-7,11-12,19-20,23,36H2,1-3H3.
What are the key properties of 6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 627.60 g/mol, XLogP of 7.69, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).