ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate

C13H15F2IO3 — CID 68794275

IUPACethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(F)c([C@H](O)CI)c1
InChIInChI=1S/C13H15F2IO3/c1-2-19-12(18)4-3-8-5-9(11(17)7-16)13(15)10(14)6-8/h5-6,11,17H,2-4,7H2,1H3/t11-/m1/s1
InChIKeyNXAYRAFJQJRYKR-LLVKDONJSA-N
MW384.16 g/mol
LogP2.93
Rot. Bonds6

About ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate

ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate (PubChem CID 68794275) has the molecular formula C13H15F2IO3 and a molecular weight of 384.16 g/mol. Its IUPAC name is ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate
PubChem CID68794275
Molecular FormulaC13H15F2IO3
Molecular Weight384.16 g/mol
Exact Mass384.00
IUPAC Nameethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(F)c([C@H](O)CI)c1
InChIInChI=1S/C13H15F2IO3/c1-2-19-12(18)4-3-8-5-9(11(17)7-16)13(15)10(14)6-8/h5-6,11,17H,2-4,7H2,1H3/t11-/m1/s1
InChIKeyNXAYRAFJQJRYKR-LLVKDONJSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.16
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-ethenyl-4,5-difluorophenyl)propanoate
CID 57470571
ethyl 3-(3,5-difluorophenyl)propanoate
CID 15209345
ethyl 3-(3-fluoro-5-methylphenyl)propanoate
CID 79018311
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)methyl]phenyl]propanoate
CID 19962355
ethyl 3-(3-amino-5-fluorophenyl)propanoate
CID 170909551
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]propanoate
CID 19962357
ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate
CID 23136278
ethyl 3-(3-ethoxy-3-oxopropyl)-5-fluorobenzoate
CID 134645106
ethyl 3-[4-bromo-3-(difluoromethyl)phenyl]propanoate
CID 134632659
methyl 2-(5-ethyl-2,3-difluorophenyl)-2-hydroxyacetate
CID 117332045
2-(difluoromethyl)-4-(3-ethoxy-3-oxopropyl)benzoic acid
CID 118803628
ethyl 3-[3-fluoro-4-(trifluoromethoxy)phenyl]propanoate
CID 122642075

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate (CID 68794275) is ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate is CCOC(=O)CCc1cc(F)c(F)c([C@H](O)CI)c1.
What is the InChIKey of ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate?
The InChIKey is NXAYRAFJQJRYKR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F2IO3/c1-2-19-12(18)4-3-8-5-9(11(17)7-16)13(15)10(14)6-8/h5-6,11,17H,2-4,7H2,1H3/t11-/m1/s1.
What are the key properties of ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate?
ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate has a molecular weight of 384.16 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,4-difluoro-5-[(1S)-1-hydroxy-2-iodoethyl]phenyl]propanoate is sourced from PubChem (CID 68794275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).