acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate

C19H21NO9 — CID 10386671

IUPACacetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate
SMILESCC(=O)OC(=O)CCCCC(=O)Nc1ccc(OC(C)=O)c(C(=O)OC(C)=O)c1
InChIInChI=1S/C19H21NO9/c1-11(21)27-16-9-8-14(10-15(16)19(26)29-13(3)23)20-17(24)6-4-5-7-18(25)28-12(2)22/h8-10H,4-7H2,1-3H3,(H,20,24)
InChIKeyIZFOUFNZBCRXCM-UHFFFAOYSA-N
MW407.38 g/mol
LogP1.90
Rot. Bonds8

About acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate

acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate (PubChem CID 10386671) has the molecular formula C19H21NO9 and a molecular weight of 407.38 g/mol. Its IUPAC name is acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate.

Molecular Properties

Compound Nameacetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate
PubChem CID10386671
Molecular FormulaC19H21NO9
Molecular Weight407.38 g/mol
Exact Mass407.12
IUPAC Nameacetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate
SMILESCC(=O)OC(=O)CCCCC(=O)Nc1ccc(OC(C)=O)c(C(=O)OC(C)=O)c1
InChIInChI=1S/C19H21NO9/c1-11(21)27-16-9-8-14(10-15(16)19(26)29-13(3)23)20-17(24)6-4-5-7-18(25)28-12(2)22/h8-10H,4-7H2,1-3H3,(H,20,24)
InChIKeyIZFOUFNZBCRXCM-UHFFFAOYSA-N
XLogP1.90
TPSA142.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[[[5-(4-bromoanilino)-5-oxopentanoyl]amino]carbamoyl]phenyl] acetate
CID 156623963
[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl] 2-hydroxy-5-(octanoylamino)benzoate
CID 121307788
methyl 10-[4-[(10-methoxy-10-oxodecanoyl)amino]anilino]-10-oxodecanoate
CID 3310554
N,N'-bis(3-chloro-4-methoxyphenyl)hexanediamide
CID 4945268
methyl 2-acetyloxy-5-[[2-[5-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]benzoate
CID 142683884
[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]phenyl] acetate
CID 175537934
2-acetyloxy-5-[(2-phenylsulfanylacetyl)amino]benzoic acid;methoxymethane
CID 69402000
(4-carbamothioylphenyl) 2-acetyloxy-4-(pentanoylamino)benzoate
CID 90323403
N-(3,4-dimethoxyphenyl)-5-fluoropentanamide
CID 24786653
5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 77446144
5-hydroxy-N-(4-methoxy-3-methylphenyl)pentanamide
CID 79208943
methyl 2-chloro-5-(4-chlorobutanoylamino)benzoate
CID 55204060

Frequently Asked Questions

What is the IUPAC name of acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate?
The IUPAC name of acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate (CID 10386671) is acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate.
What is the SMILES notation for acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate?
The canonical SMILES for acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate is CC(=O)OC(=O)CCCCC(=O)Nc1ccc(OC(C)=O)c(C(=O)OC(C)=O)c1.
What is the InChIKey of acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate?
The InChIKey is IZFOUFNZBCRXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO9/c1-11(21)27-16-9-8-14(10-15(16)19(26)29-13(3)23)20-17(24)6-4-5-7-18(25)28-12(2)22/h8-10H,4-7H2,1-3H3,(H,20,24).
What are the key properties of acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate?
acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate has a molecular weight of 407.38 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-acetyloxy-5-[(6-acetyloxy-6-oxohexanoyl)amino]benzoate is sourced from PubChem (CID 10386671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).