[3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride

C17H16ClNO6 — CID 137187105

IUPAC[3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride
SMILESCl.[H]/N=C(\c1ccc(O)cc1O)c1ccc(OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C17H15NO6.ClH/c1-9(19)23-12-4-6-14(16(8-12)24-10(2)20)17(18)13-5-3-11(21)7-15(13)22;/h3-8,18,21-22H,1-2H3;1H/b18-17+;
InChIKeyRIBYYPHGZLIVHZ-ZAGWXBKKSA-N
MW365.77 g/mol
LogP2.79
Rot. Bonds4

About [3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride

[3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride (PubChem CID 137187105) has the molecular formula C17H16ClNO6 and a molecular weight of 365.77 g/mol. Its IUPAC name is [3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride
PubChem CID137187105
Molecular FormulaC17H16ClNO6
Molecular Weight365.77 g/mol
Exact Mass365.07
IUPAC Name[3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride
SMILESCl.[H]/N=C(\c1ccc(O)cc1O)c1ccc(OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C17H15NO6.ClH/c1-9(19)23-12-4-6-14(16(8-12)24-10(2)20)17(18)13-5-3-11(21)7-15(13)22;/h3-8,18,21-22H,1-2H3;1H/b18-17+;
InChIKeyRIBYYPHGZLIVHZ-ZAGWXBKKSA-N
XLogP2.79
TPSA116.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.77
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-acetyloxy-4-methylphenyl) acetate;4-methylbenzene-1,3-diol
CID 157361976
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
(2-carbamoyl-5-hydroxyphenyl) acetate
CID 11790105
(6-hydroxyanthracen-2-yl) acetate
CID 58800514
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
[3-acetyloxy-4-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]phenyl] acetate
CID 6000615
(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
2-(4-acetyloxy-2-hydroxyphenyl)-2-acetyloxyiminoacetic acid
CID 139796632
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
acetic acid;(4-formyl-3-hydroxyphenyl) acetate
CID 87581863

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride?
The IUPAC name of [3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride (CID 137187105) is [3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride.
What is the SMILES notation for [3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride?
The canonical SMILES for [3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride is Cl.[H]/N=C(\c1ccc(O)cc1O)c1ccc(OC(C)=O)cc1OC(C)=O.
What is the InChIKey of [3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride?
The InChIKey is RIBYYPHGZLIVHZ-ZAGWXBKKSA-N. The full InChI is InChI=1S/C17H15NO6.ClH/c1-9(19)23-12-4-6-14(16(8-12)24-10(2)20)17(18)13-5-3-11(21)7-15(13)22;/h3-8,18,21-22H,1-2H3;1H/b18-17+;.
What are the key properties of [3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride?
[3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride has a molecular weight of 365.77 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-4-(2,4-dihydroxybenzenecarboximidoyl)phenyl] acetate;hydrochloride is sourced from PubChem (CID 137187105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).