[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate

C28H26F6N2O10 — CID 4863610

IUPAC[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1cccc(C(F)(F)F)c1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F6N2O10/c1-13(37)43-21(23(45-15(3)39)25(41)35-19-9-5-7-17(11-19)27(29,30)31)22(44-14(2)38)24(46-16(4)40)26(42)36-20-10-6-8-18(12-20)28(32,33)34/h5-12,21-24H,1-4H3,(H,35,41)(H,36,42)
InChIKeyMHBGHCJYJROPFQ-UHFFFAOYSA-N
MW664.51 g/mol
LogP4.03
Rot. Bonds11

About [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate

[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate (PubChem CID 4863610) has the molecular formula C28H26F6N2O10 and a molecular weight of 664.51 g/mol. Its IUPAC name is [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate.

Molecular Properties

Compound Name[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate
PubChem CID4863610
Molecular FormulaC28H26F6N2O10
Molecular Weight664.51 g/mol
Exact Mass664.15
IUPAC Name[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1cccc(C(F)(F)F)c1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H26F6N2O10/c1-13(37)43-21(23(45-15(3)39)25(41)35-19-9-5-7-17(11-19)27(29,30)31)22(44-14(2)38)24(46-16(4)40)26(42)36-20-10-6-8-18(12-20)28(32,33)34/h5-12,21-24H,1-4H3,(H,35,41)(H,36,42)
InChIKeyMHBGHCJYJROPFQ-UHFFFAOYSA-N
XLogP4.03
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Acetic acid 2,3,4-triacetoxy-1-(2,4-dimethyl-phenylcarbamoyl)-butyl ester
CID 539263
Acetic acid 2,3,4-triacetoxy-1-m-tolylcarbamoyl-butyl ester
CID 3709420
5-Oxo-5-(phenylamino)pentane-1,2,3,4-tetrayl tetraacetate
CID 3126937
Acetic acid 2,3,4-triacetoxy-1-p-tolylcarbamoyl-butyl ester
CID 538891
Acetic acid 2,3,4-triacetoxy-1-o-tolylcarbamoyl-butyl ester
CID 538892
4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane-8-carboxamide
CID 3151590
2,2,7,7-Tetramethyl-N~5~-[3-(trifluoromethyl)phenyl]tetrahydro-3AH-DI[1,3]dioxolo[4,5-B:4,5-D]pyran-5-carboxamide
CID 1762147
[2,4,5-Triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate
CID 3672971
2,2,7,7-tetramethyl-N-[3-(trifluoromethyl)phenyl]tetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-carboxamide
CID 11835392
Ethyl 3-[[3-(trifluoromethyl)phenyl]carbamoyl]oxirane-2-carboxylate
CID 13150802
(1S,2R,6R,8R,9R)-4,4,11,11-tetramethyl-N-[3-(trifluoromethyl)phenyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 1762149
[2,3,4,5-Tetraacetyloxy-6-(2-fluoroanilino)-6-oxohexyl] acetate
CID 3593752

Frequently Asked Questions

What is the IUPAC name of [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate?
The IUPAC name of [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate (CID 4863610) is [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate.
What is the SMILES notation for [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate?
The canonical SMILES for [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate is CC(=O)OC(C(=O)Nc1cccc(C(F)(F)F)c1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate?
The InChIKey is MHBGHCJYJROPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F6N2O10/c1-13(37)43-21(23(45-15(3)39)25(41)35-19-9-5-7-17(11-19)27(29,30)31)22(44-14(2)38)24(46-16(4)40)26(42)36-20-10-6-8-18(12-20)28(32,33)34/h5-12,21-24H,1-4H3,(H,35,41)(H,36,42).
What are the key properties of [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate?
[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate has a molecular weight of 664.51 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[3-(trifluoromethyl)anilino]hexan-3-yl] acetate is sourced from PubChem (CID 4863610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).