(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate

C28H44F3NO4 — CID 70600311

IUPAC(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
SMILESCCOC(=O)CCOC(=O)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C28H44F3NO4/c1-2-35-26(33)20-23-36-27(34)24-16-18-25(19-17-24)32-22-15-13-11-9-7-5-3-4-6-8-10-12-14-21-28(29,30)31/h16-19,32H,2-15,20-23H2,1H3
InChIKeyVUKLOKKHFIBVMP-UHFFFAOYSA-N
MW515.66 g/mol
LogP8.23
Rot. Bonds21

About (3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate

(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate (PubChem CID 70600311) has the molecular formula C28H44F3NO4 and a molecular weight of 515.66 g/mol. Its IUPAC name is (3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate.

Molecular Properties

Compound Name(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
PubChem CID70600311
Molecular FormulaC28H44F3NO4
Molecular Weight515.66 g/mol
Exact Mass515.32
IUPAC Name(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
SMILESCCOC(=O)CCOC(=O)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C28H44F3NO4/c1-2-35-26(33)20-23-36-27(34)24-16-18-25(19-17-24)32-22-15-13-11-9-7-5-3-4-6-8-10-12-14-21-28(29,30)31/h16-19,32H,2-15,20-23H2,1H3
InChIKeyVUKLOKKHFIBVMP-UHFFFAOYSA-N
XLogP8.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
4-hydroxybutyl 4-[(3-ethoxy-3-oxopropyl)amino]benzoate
CID 21163287
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
ethyl 3-[4-(16,16,16-trifluorohexadecylamino)phenyl]prop-2-ynoate
CID 20549331
ethyl 4-(4-carbamoylanilino)butanoate
CID 60679098
ethyl 3-amino-4-(5,5,5-trifluoropentylamino)benzoate
CID 115521859
ethyl 6-(5,5,5-trifluoropentylamino)hexanoate
CID 115518858
ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
CID 56984588

Frequently Asked Questions

What is the IUPAC name of (3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate?
The IUPAC name of (3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate (CID 70600311) is (3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate.
What is the SMILES notation for (3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate?
The canonical SMILES for (3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate is CCOC(=O)CCOC(=O)c1ccc(NCCCCCCCCCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of (3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate?
The InChIKey is VUKLOKKHFIBVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44F3NO4/c1-2-35-26(33)20-23-36-27(34)24-16-18-25(19-17-24)32-22-15-13-11-9-7-5-3-4-6-8-10-12-14-21-28(29,30)31/h16-19,32H,2-15,20-23H2,1H3.
What are the key properties of (3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate?
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate has a molecular weight of 515.66 g/mol, XLogP of 8.23, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate is sourced from PubChem (CID 70600311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).