[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate

C16H14INO6 — CID 23986800

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H14INO6/c1-8-4-10(17)2-3-11(8)18-14(21)7-24-16(23)9-5-12(19)15(22)13(20)6-9/h2-6,19-20,22H,7H2,1H3,(H,18,21)
InChIKeyKELSDGNAMFKNRE-UHFFFAOYSA-N
MW443.19 g/mol
LogP2.51
Rot. Bonds4

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate (PubChem CID 23986800) has the molecular formula C16H14INO6 and a molecular weight of 443.19 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
PubChem CID23986800
Molecular FormulaC16H14INO6
Molecular Weight443.19 g/mol
Exact Mass442.99
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C16H14INO6/c1-8-4-10(17)2-3-11(8)18-14(21)7-24-16(23)9-5-12(19)15(22)13(20)6-9/h2-6,19-20,22H,7H2,1H3,(H,18,21)
InChIKeyKELSDGNAMFKNRE-UHFFFAOYSA-N
XLogP2.51
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.19
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3498018
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538432
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
CID 4986163
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627070
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3920863
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate
CID 55996026
2-[2-(4-iodo-2-methylanilino)-2-oxoethoxy]acetic acid
CID 60708310
N-(4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604433
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 23931463
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2344631

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate (CID 23986800) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate is Cc1cc(I)ccc1NC(=O)COC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The InChIKey is KELSDGNAMFKNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO6/c1-8-4-10(17)2-3-11(8)18-14(21)7-24-16(23)9-5-12(19)15(22)13(20)6-9/h2-6,19-20,22H,7H2,1H3,(H,18,21).
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate has a molecular weight of 443.19 g/mol, XLogP of 2.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 23986800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).