ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate

C15H19IO4 — CID 166439341

IUPACethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@@H](C)Oc1cccc(OC)c1I
InChIInChI=1S/C15H19IO4/c1-5-19-14(17)9-10(2)11(3)20-13-8-6-7-12(18-4)15(13)16/h6-9,11H,5H2,1-4H3/b10-9+/t11-/m1/s1
InChIKeyAIBPPCJMISZOIZ-PBQZMEPESA-N
MW390.22 g/mol
LogP3.58
Rot. Bonds6

About ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate

ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate (PubChem CID 166439341) has the molecular formula C15H19IO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate
PubChem CID166439341
Molecular FormulaC15H19IO4
Molecular Weight390.22 g/mol
Exact Mass390.03
IUPAC Nameethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate
SMILESCCOC(=O)/C=C(\C)[C@@H](C)Oc1cccc(OC)c1I
InChIInChI=1S/C15H19IO4/c1-5-19-14(17)9-10(2)11(3)20-13-8-6-7-12(18-4)15(13)16/h6-9,11H,5H2,1-4H3/b10-9+/t11-/m1/s1
InChIKeyAIBPPCJMISZOIZ-PBQZMEPESA-N
XLogP3.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2,3-dimethylphenoxy)but-2-enoate
CID 66894790
ethyl (Z)-3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893493
ethyl 3-(2-fluoro-3-methylphenoxy)but-2-enoate
CID 66893494
ethyl 3-naphthalen-1-yloxybut-2-enoate
CID 66894506
ethyl 3-(3-hydroxy-2-iodophenoxy)-2-methylidenebutanoate
CID 101262982
ethyl (E)-3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 15183932
ethyl (Z)-3-(4-methoxyphenoxy)but-2-enoate
CID 66894793
ethyl 3-(2,6-dimethoxyphenyl)prop-2-enoate
CID 53401866
ethyl (Z)-3-[2-fluoro-3-(2-hydroxypropyl)phenoxy]but-2-enoate
CID 66894425
ethyl (Z)-3-(2-chlorophenoxy)but-2-enoate
CID 66894720
ethyl (2R)-2-(3-formyl-2-methoxyphenoxy)propanoate
CID 95239892
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate?
The IUPAC name of ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate (CID 166439341) is ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate.
What is the SMILES notation for ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate?
The canonical SMILES for ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate is CCOC(=O)/C=C(\C)[C@@H](C)Oc1cccc(OC)c1I.
What is the InChIKey of ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate?
The InChIKey is AIBPPCJMISZOIZ-PBQZMEPESA-N. The full InChI is InChI=1S/C15H19IO4/c1-5-19-14(17)9-10(2)11(3)20-13-8-6-7-12(18-4)15(13)16/h6-9,11H,5H2,1-4H3/b10-9+/t11-/m1/s1.
What are the key properties of ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate?
ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate has a molecular weight of 390.22 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R)-4-(2-iodo-3-methoxyphenoxy)-3-methylpent-2-enoate is sourced from PubChem (CID 166439341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).