[2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate

C22H26FNO11 — CID 3934754

IUPAC[2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H26FNO11/c1-11(25)31-10-18(32-12(2)26)19(33-13(3)27)20(34-14(4)28)21(35-15(5)29)22(30)24-17-8-6-16(23)7-9-17/h6-9,18-21H,10H2,1-5H3,(H,24,30)
InChIKeyWCRPHVMNFOUACY-UHFFFAOYSA-N
MW499.44 g/mol
LogP1.05
Rot. Bonds11

About [2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate

[2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate (PubChem CID 3934754) has the molecular formula C22H26FNO11 and a molecular weight of 499.44 g/mol. Its IUPAC name is [2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate.

Molecular Properties

Compound Name[2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate
PubChem CID3934754
Molecular FormulaC22H26FNO11
Molecular Weight499.44 g/mol
Exact Mass499.15
IUPAC Name[2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C22H26FNO11/c1-11(25)31-10-18(32-12(2)26)19(33-13(3)27)20(34-14(4)28)21(35-15(5)29)22(30)24-17-8-6-16(23)7-9-17/h6-9,18-21H,10H2,1-5H3,(H,24,30)
InChIKeyWCRPHVMNFOUACY-UHFFFAOYSA-N
XLogP1.05
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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
C18H22Fno6
CID 3161585
2,3-Di(acetyloxy)-4-anilino-1-[1,2-di(acetyloxy)ethyl]-4-oxobutyl acetate
CID 228056
N-(2-fluorophenyl)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-carboxamide
CID 3161584
N-(4-fluorophenyl)-2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-carboxamide
CID 3161586
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

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate?
The IUPAC name of [2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate (CID 3934754) is [2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate.
What is the SMILES notation for [2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate?
The canonical SMILES for [2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate?
The InChIKey is WCRPHVMNFOUACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO11/c1-11(25)31-10-18(32-12(2)26)19(33-13(3)27)20(34-14(4)28)21(35-15(5)29)22(30)24-17-8-6-16(23)7-9-17/h6-9,18-21H,10H2,1-5H3,(H,24,30).
What are the key properties of [2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate?
[2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate has a molecular weight of 499.44 g/mol, XLogP of 1.05, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate is sourced from PubChem (CID 3934754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).