tert-butyl 2-(4-iodophenoxy)propanoate

C13H17IO3 — CID 66338461

IUPACtert-butyl 2-(4-iodophenoxy)propanoate
SMILESCC(Oc1ccc(I)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17IO3/c1-9(12(15)17-13(2,3)4)16-11-7-5-10(14)6-8-11/h5-9H,1-4H3
InChIKeyJLJUHCCBPSDZKQ-UHFFFAOYSA-N
MW348.18 g/mol
LogP3.40
Rot. Bonds3

About tert-butyl 2-(4-iodophenoxy)propanoate

tert-butyl 2-(4-iodophenoxy)propanoate (PubChem CID 66338461) has the molecular formula C13H17IO3 and a molecular weight of 348.18 g/mol. Its IUPAC name is tert-butyl 2-(4-iodophenoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4-iodophenoxy)propanoate
PubChem CID66338461
Molecular FormulaC13H17IO3
Molecular Weight348.18 g/mol
Exact Mass348.02
IUPAC Nametert-butyl 2-(4-iodophenoxy)propanoate
SMILESCC(Oc1ccc(I)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17IO3/c1-9(12(15)17-13(2,3)4)16-11-7-5-10(14)6-8-11/h5-9H,1-4H3
InChIKeyJLJUHCCBPSDZKQ-UHFFFAOYSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-iodophenoxy)propanoate
CID 17024636
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl 2-(3-methylphenoxy)propanoate
CID 66337727
2-[4-(4-iodophenyl)phenoxy]propanoic acid
CID 16773911
tert-butyl 2-(1H-indol-6-yloxy)propanoate
CID 141216191
tert-butyl 2-(3-chloro-4-cyanophenoxy)propanoate
CID 102723925
tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
CID 66339011
tert-butyl 2-[3-(trifluoromethyl)phenoxy]propanoate
CID 66339372
(pentan-3-ylideneamino) 2-[4-(4-iodophenoxy)phenoxy]propanoate
CID 20513702
1-(3,4-dimethylphenyl)-2-(4-iodophenoxy)propan-1-one
CID 60626864
N-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2952531
N-butyl-2-(4-iodophenoxy)propanamide
CID 60718400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-iodophenoxy)propanoate?
The IUPAC name of tert-butyl 2-(4-iodophenoxy)propanoate (CID 66338461) is tert-butyl 2-(4-iodophenoxy)propanoate.
What is the SMILES notation for tert-butyl 2-(4-iodophenoxy)propanoate?
The canonical SMILES for tert-butyl 2-(4-iodophenoxy)propanoate is CC(Oc1ccc(I)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-iodophenoxy)propanoate?
The InChIKey is JLJUHCCBPSDZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO3/c1-9(12(15)17-13(2,3)4)16-11-7-5-10(14)6-8-11/h5-9H,1-4H3.
What are the key properties of tert-butyl 2-(4-iodophenoxy)propanoate?
tert-butyl 2-(4-iodophenoxy)propanoate has a molecular weight of 348.18 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-iodophenoxy)propanoate is sourced from PubChem (CID 66338461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).