(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate

C19H23NO9 — CID 3126937

IUPAC(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C19H23NO9/c1-11(21)26-10-16(27-12(2)22)17(28-13(3)23)18(29-14(4)24)19(25)20-15-8-6-5-7-9-15/h5-9,16-18H,10H2,1-4H3,(H,20,25)
InChIKeyYMLCCAYVPRMTRM-UHFFFAOYSA-N
MW409.39 g/mol
LogP0.98
Rot. Bonds9

About (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate

(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate (PubChem CID 3126937) has the molecular formula C19H23NO9 and a molecular weight of 409.39 g/mol. Its IUPAC name is (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate.

Molecular Properties

Compound Name(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate
PubChem CID3126937
Molecular FormulaC19H23NO9
Molecular Weight409.39 g/mol
Exact Mass409.14
IUPAC Name(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1
InChIInChI=1S/C19H23NO9/c1-11(21)26-10-16(27-12(2)22)17(28-13(3)23)18(29-14(4)24)19(25)20-15-8-6-5-7-9-15/h5-9,16-18H,10H2,1-4H3,(H,20,25)
InChIKeyYMLCCAYVPRMTRM-UHFFFAOYSA-N
XLogP0.98
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 50.98
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-(2,4-dimethyl-phenylcarbamoyl)-butyl ester
CID 539263
Acetic acid 2,3,4-triacetoxy-1-m-tolylcarbamoyl-butyl ester
CID 3709420
4-Oxo-4-(4-(tetrahydrofuran-2-carboxamido)phenylamino)butanoate (20)
CID 118704665
4-((4-(1H-pyrrole-2-carboxamido)phenyl)amino)-4-oxobutanoic acid (11)
CID 121225778
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
Phenyliminoribitol
CID 54295332
p-Aminophenyliminoribitol
CID 54431167
Diethyl 2,3-bis(phenylcarbamoyloxy)butanedioate
CID 2818446
[2,4,5-Triacetyloxy-1,6-bis(4-fluoroanilino)-1,6-dioxohexan-3-yl] acetate
CID 3672971
Ethyl 3-[(3-fluorophenyl)carbamoyl]oxirane-2-carboxylate
CID 13150818

Frequently Asked Questions

What is the IUPAC name of (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate?
The IUPAC name of (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate (CID 3126937) is (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate.
What is the SMILES notation for (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate?
The canonical SMILES for (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1.
What is the InChIKey of (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate?
The InChIKey is YMLCCAYVPRMTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO9/c1-11(21)26-10-16(27-12(2)22)17(28-13(3)23)18(29-14(4)24)19(25)20-15-8-6-5-7-9-15/h5-9,16-18H,10H2,1-4H3,(H,20,25).
What are the key properties of (2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate?
(2,3,4-triacetyloxy-5-anilino-5-oxopentyl) acetate has a molecular weight of 409.39 g/mol, XLogP of 0.98, 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-anilino-5-oxopentyl) acetate is sourced from PubChem (CID 3126937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).