methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate

C16H14INO4 — CID 7694499

IUPACmethyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2cccc(I)c2)cc1
InChIInChI=1S/C16H14INO4/c1-21-16(20)11-5-7-13(8-6-11)18-15(19)10-22-14-4-2-3-12(17)9-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyWDPNVMHEWDQEJJ-UHFFFAOYSA-N
MW411.20 g/mol
LogP3.10
Rot. Bonds5

About methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate

methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate (PubChem CID 7694499) has the molecular formula C16H14INO4 and a molecular weight of 411.20 g/mol. Its IUPAC name is methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate
PubChem CID7694499
Molecular FormulaC16H14INO4
Molecular Weight411.20 g/mol
Exact Mass411.00
IUPAC Namemethyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)COc2cccc(I)c2)cc1
InChIInChI=1S/C16H14INO4/c1-21-16(20)11-5-7-13(8-6-11)18-15(19)10-22-14-4-2-3-12(17)9-14/h2-9H,10H2,1H3,(H,18,19)
InChIKeyWDPNVMHEWDQEJJ-UHFFFAOYSA-N
XLogP3.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 7834630
N-[4-[2-(3-iodophenoxy)acetyl]phenyl]butanamide
CID 55357186
N-(4-iodophenyl)-2-(3-propan-2-ylphenoxy)acetamide
CID 19176026
propyl 4-[[2-(3-methoxyphenoxy)acetyl]amino]benzoate
CID 19204042
2-[3-[2-(4-methoxyanilino)-2-oxoethoxy]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 71417144
methyl 4-[[2-[2-(4-iodophenoxy)acetyl]oxyacetyl]amino]benzoate
CID 71822939
N-(4-acetamidophenyl)-2-(3-acetylphenoxy)acetamide
CID 2627260
methyl 3-[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethoxy]benzoate
CID 55468453
methyl 3-[[2-(3-tert-butylphenoxy)acetyl]amino]benzoate
CID 112977645
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
dimethyl 5-[[2-(3-ethylphenoxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711605
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate (CID 7694499) is methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)COc2cccc(I)c2)cc1.
What is the InChIKey of methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate?
The InChIKey is WDPNVMHEWDQEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO4/c1-21-16(20)11-5-7-13(8-6-11)18-15(19)10-22-14-4-2-3-12(17)9-14/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate?
methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate has a molecular weight of 411.20 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-iodophenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 7694499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).