ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate

C12H10INO3 — CID 53419479

IUPACethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1ocnc1-c1ccc(I)cc1
InChIInChI=1S/C12H10INO3/c1-2-16-12(15)11-10(14-7-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKeyIMVLGVGADQGRJJ-UHFFFAOYSA-N
MW343.12 g/mol
LogP3.12
Rot. Bonds3

About ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate

ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate (PubChem CID 53419479) has the molecular formula C12H10INO3 and a molecular weight of 343.12 g/mol. Its IUPAC name is ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate
PubChem CID53419479
Molecular FormulaC12H10INO3
Molecular Weight343.12 g/mol
Exact Mass342.97
IUPAC Nameethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate
SMILESCCOC(=O)c1ocnc1-c1ccc(I)cc1
InChIInChI=1S/C12H10INO3/c1-2-16-12(15)11-10(14-7-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3
InChIKeyIMVLGVGADQGRJJ-UHFFFAOYSA-N
XLogP3.12
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 53.12
H-Bond Donors ≤ 50
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 ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate (CID 53419479) is ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate is CCOC(=O)c1ocnc1-c1ccc(I)cc1.
What is the InChIKey of ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate?
The InChIKey is IMVLGVGADQGRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO3/c1-2-16-12(15)11-10(14-7-17-11)8-3-5-9(13)6-4-8/h3-7H,2H2,1H3.
What are the key properties of ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate?
ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate has a molecular weight of 343.12 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-iodophenyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 53419479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).