[2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate

C26H26F2N2O10 — CID 3672971

IUPAC[2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccc(F)cc1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H26F2N2O10/c1-13(31)37-21(23(39-15(3)33)25(35)29-19-9-5-17(27)6-10-19)22(38-14(2)32)24(40-16(4)34)26(36)30-20-11-7-18(28)8-12-20/h5-12,21-24H,1-4H3,(H,29,35)(H,30,36)
InChIKeyHYVFXXNGZULTPQ-UHFFFAOYSA-N
MW564.49 g/mol
LogP2.27
Rot. Bonds11

About [2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate

[2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate (PubChem CID 3672971) has the molecular formula C26H26F2N2O10 and a molecular weight of 564.49 g/mol. Its IUPAC name is [2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate.

Molecular Properties

Compound Name[2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate
PubChem CID3672971
Molecular FormulaC26H26F2N2O10
Molecular Weight564.49 g/mol
Exact Mass564.16
IUPAC Name[2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccc(F)cc1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C26H26F2N2O10/c1-13(31)37-21(23(39-15(3)33)25(35)29-19-9-5-17(27)6-10-19)22(38-14(2)32)24(40-16(4)34)26(36)30-20-11-7-18(28)8-12-20/h5-12,21-24H,1-4H3,(H,29,35)(H,30,36)
InChIKeyHYVFXXNGZULTPQ-UHFFFAOYSA-N
XLogP2.27
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

N~5~-(2,5-Difluorophenyl)-2,2,7,7-tetramethyltetrahydro-3AH-DI[1,3]dioxolo[4,5-B:4,5-D]pyran-5-carboxamide
CID 16012787
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
2,3-Di(acetyloxy)-4-anilino-1-[1,2-di(acetyloxy)ethyl]-4-oxobutyl acetate
CID 228056
N-(2,5-difluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane-8-carboxamide
CID 3162299
N-(3,4-difluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane-8-carboxamide
CID 3162300
N-(2,4-difluorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane-8-carboxamide
CID 3848947
Rel-(3AR,5S,5AR,8AS,8BR)-N-(3,4-difluorophenyl)-2,2,7,7-tetramethyltetrahydro-3AH-bis[1,3]dioxolo[4,5-B:4',5'-D]pyran-5-carboxamide
CID 16012786
Ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate
CID 13150818
Pentanamide, 2,3,4,5-tetraacetoxy-N-(4-chlorophenyl)-
CID 539430

Frequently Asked Questions

What is the IUPAC name of [2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate?
The IUPAC name of [2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate (CID 3672971) is [2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate.
What is the SMILES notation for [2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate?
The canonical SMILES for [2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate is CC(=O)OC(C(=O)Nc1ccc(F)cc1)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate?
The InChIKey is HYVFXXNGZULTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O10/c1-13(31)37-21(23(39-15(3)33)25(35)29-19-9-5-17(27)6-10-19)22(38-14(2)32)24(40-16(4)34)26(36)30-20-11-7-18(28)8-12-20/h5-12,21-24H,1-4H3,(H,29,35)(H,30,36).
What are the key properties of [2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate?
[2,4,5-triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate has a molecular weight of 564.49 g/mol, XLogP of 2.27, 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-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate is sourced from PubChem (CID 3672971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).