1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate

C26H36F3NO6 — CID 54510324

IUPAC1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate
SMILESCCOC(=O)C(C(=O)OC(=O)c1ccc(NCCCCCCCCC(=O)C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C26H36F3NO6/c1-5-35-23(33)21(25(2,3)4)24(34)36-22(32)18-13-15-19(16-14-18)30-17-11-9-7-6-8-10-12-20(31)26(27,28)29/h13-16,21,30H,5-12,17H2,1-4H3
InChIKeyYIQIZNIVPVORCM-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.87
Rot. Bonds14

About 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate

1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate (PubChem CID 54510324) has the molecular formula C26H36F3NO6 and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate
PubChem CID54510324
Molecular FormulaC26H36F3NO6
Molecular Weight515.57 g/mol
Exact Mass515.25
IUPAC Name1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate
SMILESCCOC(=O)C(C(=O)OC(=O)c1ccc(NCCCCCCCCC(=O)C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C26H36F3NO6/c1-5-35-23(33)21(25(2,3)4)24(34)36-22(32)18-13-15-19(16-14-18)30-17-11-9-7-6-8-10-12-20(31)26(27,28)29/h13-16,21,30H,5-12,17H2,1-4H3
InChIKeyYIQIZNIVPVORCM-UHFFFAOYSA-N
XLogP5.87
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate with MolForge

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Related Compounds

1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate
CID 54024606
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
ethyl 4-[14-[tert-butyl(dimethyl)silyl]tetradecylamino]benzoate
CID 56984588
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
(2-amino-2-oxoethyl) 4-(decylamino)benzoate
CID 23457837
acetyl 4-(15-methylhexadecylamino)benzoate
CID 21318768
2-[4-(hexadecylamino)benzoyl]oxyacetic acid
CID 13020106
4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid
CID 86737437

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate (CID 54510324) is 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate is CCOC(=O)C(C(=O)OC(=O)c1ccc(NCCCCCCCCC(=O)C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate?
The InChIKey is YIQIZNIVPVORCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3NO6/c1-5-35-23(33)21(25(2,3)4)24(34)36-22(32)18-13-15-19(16-14-18)30-17-11-9-7-6-8-10-12-20(31)26(27,28)29/h13-16,21,30H,5-12,17H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate?
1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate has a molecular weight of 515.57 g/mol, XLogP of 5.87, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate is sourced from PubChem (CID 54510324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).