hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide

C31H28Cl4I5N2O6- — CID 158388080

IUPAChydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide
SMILESCOCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.II.I[I-]I.O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCO
InChIInChI=1S/C16H15Cl2NO3.C15H13Cl2NO3.I3.I2/c1-21-10-22-15(20)9-11-5-2-3-8-14(11)19-16-12(17)6-4-7-13(16)18;16-11-5-3-6-12(17)15(11)18-13-7-2-1-4-10(13)8-14(20)21-9-19;1-3-2;1-2/h2-8,19H,9-10H2,1H3;1-7,18-19H,8-9H2;;/q;;-1;
InChIKeyDFHYPXYQAYKSBI-UHFFFAOYSA-N
MW1300.90 g/mol
LogP8.75
Rot. Bonds11

About hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide

hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide (PubChem CID 158388080) has the molecular formula C31H28Cl4I5N2O6- and a molecular weight of 1300.90 g/mol. Its IUPAC name is hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide.

Molecular Properties

Compound Namehydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide
PubChem CID158388080
Molecular FormulaC31H28Cl4I5N2O6-
Molecular Weight1300.90 g/mol
Exact Mass1298.59
IUPAC Namehydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide
SMILESCOCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.II.I[I-]I.O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCO
InChIInChI=1S/C16H15Cl2NO3.C15H13Cl2NO3.I3.I2/c1-21-10-22-15(20)9-11-5-2-3-8-14(11)19-16-12(17)6-4-7-13(16)18;16-11-5-3-6-12(17)15(11)18-13-7-2-1-4-10(13)8-14(20)21-9-19;1-3-2;1-2/h2-8,19H,9-10H2,1H3;1-7,18-19H,8-9H2;;/q;;-1;
InChIKeyDFHYPXYQAYKSBI-UHFFFAOYSA-N
XLogP8.75
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001300.90
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-2-oxoethyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 46783545
[2-(2-methoxyethoxymethoxy)-2-oxoethyl] 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 142648888
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59981465
1,3-dihydroxypropan-2-yl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 90057801
pentyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 59514929
2-[2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyacetyl]oxyacetyl]oxyacetic acid
CID 57369464
2-butoxyethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 159842705
2-[2-[2-[2-(2,6-dichloroanilino)phenyl]acetyl]oxyethoxy]ethylazanium
CID 59352016
2-(2-aminoethoxy)ethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;hydrochloride
CID 25230838
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydrate
CID 68653725
(5-amino-2-oxopentyl) 2-[2-(2,6-dichloroanilino)phenyl]acetate
CID 157152797
strontium;2-[2-(2,6-dichloroanilino)phenyl]acetic acid;hydride
CID 173032882

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide?
The IUPAC name of hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide (CID 158388080) is hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide.
What is the SMILES notation for hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide?
The canonical SMILES for hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide is COCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl.II.I[I-]I.O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCO.
What is the InChIKey of hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide?
The InChIKey is DFHYPXYQAYKSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3.C15H13Cl2NO3.I3.I2/c1-21-10-22-15(20)9-11-5-2-3-8-14(11)19-16-12(17)6-4-7-13(16)18;16-11-5-3-6-12(17)15(11)18-13-7-2-1-4-10(13)8-14(20)21-9-19;1-3-2;1-2/h2-8,19H,9-10H2,1H3;1-7,18-19H,8-9H2;;/q;;-1;.
What are the key properties of hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide?
hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide has a molecular weight of 1300.90 g/mol, XLogP of 8.75, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;methoxymethyl 2-[2-(2,6-dichloroanilino)phenyl]acetate;molecular iodine;triiodide is sourced from PubChem (CID 158388080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).