methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate

C17H16INO4 — CID 11281716

IUPACmethyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate
SMILESCOC(=O)C(NC(=O)c1ccccc1)c1ccc(OC)c(I)c1
InChIInChI=1S/C17H16INO4/c1-22-14-9-8-12(10-13(14)18)15(17(21)23-2)19-16(20)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,19,20)
InChIKeyKZGNVWOLJFURSX-UHFFFAOYSA-N
MW425.22 g/mol
LogP2.94
Rot. Bonds5

About methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate

methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate (PubChem CID 11281716) has the molecular formula C17H16INO4 and a molecular weight of 425.22 g/mol. Its IUPAC name is methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate
PubChem CID11281716
Molecular FormulaC17H16INO4
Molecular Weight425.22 g/mol
Exact Mass425.01
IUPAC Namemethyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate
SMILESCOC(=O)C(NC(=O)c1ccccc1)c1ccc(OC)c(I)c1
InChIInChI=1S/C17H16INO4/c1-22-14-9-8-12(10-13(14)18)15(17(21)23-2)19-16(20)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,19,20)
InChIKeyKZGNVWOLJFURSX-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate?
The IUPAC name of methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate (CID 11281716) is methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate.
What is the SMILES notation for methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate?
The canonical SMILES for methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate is COC(=O)C(NC(=O)c1ccccc1)c1ccc(OC)c(I)c1.
What is the InChIKey of methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate?
The InChIKey is KZGNVWOLJFURSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO4/c1-22-14-9-8-12(10-13(14)18)15(17(21)23-2)19-16(20)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,19,20).
What are the key properties of methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate?
methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate has a molecular weight of 425.22 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzamido-2-(3-iodo-4-methoxyphenyl)acetate is sourced from PubChem (CID 11281716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).