[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

C17H16INO4 — CID 2538432

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C17H16INO4/c1-11-8-14(18)6-7-15(11)19-16(21)10-23-17(22)13-4-2-12(9-20)3-5-13/h2-8,20H,9-10H2,1H3,(H,19,21)
InChIKeyYXSBVVOETXYYLP-UHFFFAOYSA-N
MW425.22 g/mol
LogP2.89
Rot. Bonds5

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2538432) has the molecular formula C17H16INO4 and a molecular weight of 425.22 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2538432
Molecular FormulaC17H16INO4
Molecular Weight425.22 g/mol
Exact Mass425.01
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1ccc(CO)cc1
InChIInChI=1S/C17H16INO4/c1-11-8-14(18)6-7-15(11)19-16(21)10-23-17(22)13-4-2-12(9-20)3-5-13/h2-8,20H,9-10H2,1H3,(H,19,21)
InChIKeyYXSBVVOETXYYLP-UHFFFAOYSA-N
XLogP2.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
CID 3498018
[2-(2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538290
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23986800
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(1,3-oxazol-5-yl)benzoate
CID 55996026
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-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538331
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3920863
N-(4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604433
2-[2-(4-iodo-2-methylanilino)-2-oxoethoxy]acetic acid
CID 60708310
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2538432) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is Cc1cc(I)ccc1NC(=O)COC(=O)c1ccc(CO)cc1.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is YXSBVVOETXYYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO4/c1-11-8-14(18)6-7-15(11)19-16(21)10-23-17(22)13-4-2-12(9-20)3-5-13/h2-8,20H,9-10H2,1H3,(H,19,21).
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 425.22 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2538432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).