ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate

C14H17IN2O3 — CID 83037606

IUPACethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate
SMILESCCCC(Oc1c(N)cc(C#N)cc1I)C(=O)OCC
InChIInChI=1S/C14H17IN2O3/c1-3-5-12(14(18)19-4-2)20-13-10(15)6-9(8-16)7-11(13)17/h6-7,12H,3-5,17H2,1-2H3
InChIKeyVWYLTOCFBSUFIA-UHFFFAOYSA-N
MW388.21 g/mol
LogP2.86
Rot. Bonds6

About ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate

ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate (PubChem CID 83037606) has the molecular formula C14H17IN2O3 and a molecular weight of 388.21 g/mol. Its IUPAC name is ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate
PubChem CID83037606
Molecular FormulaC14H17IN2O3
Molecular Weight388.21 g/mol
Exact Mass388.03
IUPAC Nameethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate
SMILESCCCC(Oc1c(N)cc(C#N)cc1I)C(=O)OCC
InChIInChI=1S/C14H17IN2O3/c1-3-5-12(14(18)19-4-2)20-13-10(15)6-9(8-16)7-11(13)17/h6-7,12H,3-5,17H2,1-2H3
InChIKeyVWYLTOCFBSUFIA-UHFFFAOYSA-N
XLogP2.86
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
CID 79357134
3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
CID 63950297
3-amino-5-iodo-4-(2-propylsulfonylethoxy)benzonitrile
CID 106721677
2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
CID 55130461
3-amino-4-(3-ethylsulfonylpropoxy)-5-iodobenzonitrile
CID 65094163
ethyl 2-(2-amino-5-methylphenoxy)pentanoate
CID 83034439
3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
CID 104803947
ethyl 2-(5-chloro-2-cyanophenoxy)pentanoate
CID 83037721
ethyl 2-(4-aminonaphthalen-1-yl)oxypentanoate
CID 83037159
3-amino-5-iodo-4-[3-(2-methoxyethoxy)propoxy]benzonitrile
CID 103408891
ethyl 2-(2-chloro-4-cyanophenoxy)butanoate
CID 60667384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate?
The IUPAC name of ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate (CID 83037606) is ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate.
What is the SMILES notation for ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate?
The canonical SMILES for ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate is CCCC(Oc1c(N)cc(C#N)cc1I)C(=O)OCC.
What is the InChIKey of ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate?
The InChIKey is VWYLTOCFBSUFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O3/c1-3-5-12(14(18)19-4-2)20-13-10(15)6-9(8-16)7-11(13)17/h6-7,12H,3-5,17H2,1-2H3.
What are the key properties of ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate?
ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate has a molecular weight of 388.21 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-4-cyano-6-iodophenoxy)pentanoate is sourced from PubChem (CID 83037606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).