ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate

C13H16INO4 — CID 129027228

IUPACethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C(=O)NCCI)c1
InChIInChI=1S/C13H16INO4/c1-2-18-12(16)9-19-11-5-3-4-10(8-11)13(17)15-7-6-14/h3-5,8H,2,6-7,9H2,1H3,(H,15,17)
InChIKeyUFKQLHPBPIEMSQ-UHFFFAOYSA-N
MW377.18 g/mol
LogP1.79
Rot. Bonds7

About ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate

ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate (PubChem CID 129027228) has the molecular formula C13H16INO4 and a molecular weight of 377.18 g/mol. Its IUPAC name is ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate
PubChem CID129027228
Molecular FormulaC13H16INO4
Molecular Weight377.18 g/mol
Exact Mass377.01
IUPAC Nameethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate
SMILESCCOC(=O)COc1cccc(C(=O)NCCI)c1
InChIInChI=1S/C13H16INO4/c1-2-18-12(16)9-19-11-5-3-4-10(8-11)13(17)15-7-6-14/h3-5,8H,2,6-7,9H2,1H3,(H,15,17)
InChIKeyUFKQLHPBPIEMSQ-UHFFFAOYSA-N
XLogP1.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.18
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-ethoxy-N-[2-[(3-ethoxybenzoyl)amino]ethyl]benzamide
CID 4958095
3-ethoxy-N-[3-[(3-ethoxybenzoyl)amino]propyl]benzamide
CID 4958099
acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate
CID 169229765
3-(2-methylprop-2-enoxy)-N-propylbenzamide
CID 17133083
N-(3-aminopropyl)-3-ethoxybenzamide;hydrochloride
CID 119407722
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
3-ethoxy-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119502998
2-[3-(2-methoxyethylcarbamoyl)phenoxy]acetic acid
CID 28762787
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798
3-propoxy-N-[3-[(3-propoxybenzoyl)amino]propyl]benzamide
CID 4960565
ethyl 2-[3-[3-(thiophene-3-carbonylamino)propanoylamino]phenoxy]acetate
CID 39268520
3-[[3-(2-amino-2-oxoethoxy)benzoyl]amino]-4-methyl-N-propylbenzamide
CID 131913633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate (CID 129027228) is ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate is CCOC(=O)COc1cccc(C(=O)NCCI)c1.
What is the InChIKey of ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate?
The InChIKey is UFKQLHPBPIEMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16INO4/c1-2-18-12(16)9-19-11-5-3-4-10(8-11)13(17)15-7-6-14/h3-5,8H,2,6-7,9H2,1H3,(H,15,17).
What are the key properties of ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate?
ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate has a molecular weight of 377.18 g/mol, XLogP of 1.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2-iodoethylcarbamoyl)phenoxy]acetate is sourced from PubChem (CID 129027228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).