[2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate

C19H22ClNO9 — CID 539430

IUPAC[2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO9/c1-10(22)27-9-16(28-11(2)23)17(29-12(3)24)18(30-13(4)25)19(26)21-15-7-5-14(20)6-8-15/h5-8,16-18H,9H2,1-4H3,(H,21,26)
InChIKeyMEUXRWPSGKEJIB-UHFFFAOYSA-N
MW443.84 g/mol
LogP1.64
Rot. Bonds9

About [2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate

[2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate (PubChem CID 539430) has the molecular formula C19H22ClNO9 and a molecular weight of 443.84 g/mol. Its IUPAC name is [2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate.

Molecular Properties

Compound Name[2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate
PubChem CID539430
Molecular FormulaC19H22ClNO9
Molecular Weight443.84 g/mol
Exact Mass443.10
IUPAC Name[2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H22ClNO9/c1-10(22)27-9-16(28-11(2)23)17(29-12(3)24)18(30-13(4)25)19(26)21-15-7-5-14(20)6-8-15/h5-8,16-18H,9H2,1-4H3,(H,21,26)
InChIKeyMEUXRWPSGKEJIB-UHFFFAOYSA-N
XLogP1.64
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.84
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-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
2,3-Diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid
CID 2806166
N-(4-chlorophenyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecane-8-carboxamide
CID 3146279
N-(4-chlorophenyl)-d-gluconamide
CID 92263345
[2,4,5-Triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate
CID 3672971
Pentanamide, 2,3,4,5-tetraacetoxy-N-(2,4,6-trichlorophenyl)-
CID 540912
[2,3,4,5-Tetraacetyloxy-6-(2-fluoroanilino)-6-oxohexyl] acetate
CID 3593752
[2,3,4,5-Tetraacetyloxy-6-(4-fluoroanilino)-6-oxohexyl] acetate
CID 3934754

Frequently Asked Questions

What is the IUPAC name of [2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate?
The IUPAC name of [2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate (CID 539430) is [2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate.
What is the SMILES notation for [2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate?
The canonical SMILES for [2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of [2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate?
The InChIKey is MEUXRWPSGKEJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO9/c1-10(22)27-9-16(28-11(2)23)17(29-12(3)24)18(30-13(4)25)19(26)21-15-7-5-14(20)6-8-15/h5-8,16-18H,9H2,1-4H3,(H,21,26).
What are the key properties of [2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate?
[2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate has a molecular weight of 443.84 g/mol, XLogP of 1.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-triacetyloxy-5-(4-chloroanilino)-5-oxopentyl] acetate is sourced from PubChem (CID 539430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).