[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate

C16H14INO4 — CID 3498018

IUPAC[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1ccc(O)cc1
InChIInChI=1S/C16H14INO4/c1-10-8-12(17)4-7-14(10)18-15(20)9-22-16(21)11-2-5-13(19)6-3-11/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyJFMBBILWHJWYPN-UHFFFAOYSA-N
MW411.20 g/mol
LogP3.10
Rot. Bonds4

About [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate

[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 3498018) has the molecular formula C16H14INO4 and a molecular weight of 411.20 g/mol. Its IUPAC name is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
PubChem CID3498018
Molecular FormulaC16H14INO4
Molecular Weight411.20 g/mol
Exact Mass411.00
IUPAC Name[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate
SMILESCc1cc(I)ccc1NC(=O)COC(=O)c1ccc(O)cc1
InChIInChI=1S/C16H14INO4/c1-10-8-12(17)4-7-14(10)18-15(20)9-22-16(21)11-2-5-13(19)6-3-11/h2-8,19H,9H2,1H3,(H,18,20)
InChIKeyJFMBBILWHJWYPN-UHFFFAOYSA-N
XLogP3.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.10
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-(hydroxymethyl)benzoate
CID 2538432
[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
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-oxopentanoate
CID 8627070
1-O-ethyl 4-O-[2-(4-iodo-2-methylanilino)-2-oxoethyl] but-2-enedioate
CID 4986163
[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
2-(4-hydroxyphenyl)sulfanyl-N-(4-iodo-2-methylphenyl)acetamide
CID 61031719
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
ethyl 4-[(4-iodo-2-methylphenyl)carbamothioylamino]benzoate
CID 23959119

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate (CID 3498018) is [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate is Cc1cc(I)ccc1NC(=O)COC(=O)c1ccc(O)cc1.
What is the InChIKey of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is JFMBBILWHJWYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO4/c1-10-8-12(17)4-7-14(10)18-15(20)9-22-16(21)11-2-5-13(19)6-3-11/h2-8,19H,9H2,1H3,(H,18,20).
What are the key properties of [2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate?
[2-(4-iodo-2-methylanilino)-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 411.20 g/mol, XLogP of 3.10, 4 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-hydroxybenzoate is sourced from PubChem (CID 3498018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).