ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate

C12H13F2IO3 — CID 134632496

IUPACethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate
SMILESCCOC(=O)CCc1cccc(OC(F)F)c1I
InChIInChI=1S/C12H13F2IO3/c1-2-17-10(16)7-6-8-4-3-5-9(11(8)15)18-12(13)14/h3-5,12H,2,6-7H2,1H3
InChIKeyZFQVEYDFQGPRDP-UHFFFAOYSA-N
MW370.13 g/mol
LogP3.39
Rot. Bonds6

About ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate

ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate (PubChem CID 134632496) has the molecular formula C12H13F2IO3 and a molecular weight of 370.13 g/mol. Its IUPAC name is ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate
PubChem CID134632496
Molecular FormulaC12H13F2IO3
Molecular Weight370.13 g/mol
Exact Mass369.99
IUPAC Nameethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate
SMILESCCOC(=O)CCc1cccc(OC(F)F)c1I
InChIInChI=1S/C12H13F2IO3/c1-2-17-10(16)7-6-8-4-3-5-9(11(8)15)18-12(13)14/h3-5,12H,2,6-7H2,1H3
InChIKeyZFQVEYDFQGPRDP-UHFFFAOYSA-N
XLogP3.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.13
LogP ≤ 53.39
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 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
ethyl 2-[2-chloro-3-(difluoromethoxy)phenyl]acetate
CID 171028407
ethyl 3-(3-methoxy-2-methylphenyl)propanoate
CID 68850412
methyl 3-[3-(difluoromethoxy)-2-fluorophenyl]propanoate
CID 134634567
methyl 3-[3-(difluoromethoxy)-2-hydroxyphenyl]propanoate
CID 134634568
ethyl 3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632352
ethyl 3-[3-(difluoromethoxy)-4-fluorophenyl]propanoate
CID 134632500
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626
ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
CID 134649355
ethyl 3-[3-(difluoromethoxy)-4-(trifluoromethyl)phenyl]propanoate
CID 134632499
ethyl 3-[2-methoxy-3-(trifluoromethoxy)phenyl]propanoate
CID 134632476

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate?
The IUPAC name of ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate (CID 134632496) is ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate?
The canonical SMILES for ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate is CCOC(=O)CCc1cccc(OC(F)F)c1I.
What is the InChIKey of ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate?
The InChIKey is ZFQVEYDFQGPRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2IO3/c1-2-17-10(16)7-6-8-4-3-5-9(11(8)15)18-12(13)14/h3-5,12H,2,6-7H2,1H3.
What are the key properties of ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate?
ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate has a molecular weight of 370.13 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(difluoromethoxy)-2-iodophenyl]propanoate is sourced from PubChem (CID 134632496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).