ethyl (E)-5-(2-iodophenoxy)pent-2-enoate

C13H15IO3 — CID 11508466

IUPACethyl (E)-5-(2-iodophenoxy)pent-2-enoate
SMILESCCOC(=O)/C=C/CCOc1ccccc1I
InChIInChI=1S/C13H15IO3/c1-2-16-13(15)9-5-6-10-17-12-8-4-3-7-11(12)14/h3-5,7-9H,2,6,10H2,1H3/b9-5+
InChIKeyMKFBZUPOAVYWLD-WEVVVXLNSA-N
MW346.16 g/mol
LogP3.18
Rot. Bonds6

About ethyl (E)-5-(2-iodophenoxy)pent-2-enoate

ethyl (E)-5-(2-iodophenoxy)pent-2-enoate (PubChem CID 11508466) has the molecular formula C13H15IO3 and a molecular weight of 346.16 g/mol. Its IUPAC name is ethyl (E)-5-(2-iodophenoxy)pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-(2-iodophenoxy)pent-2-enoate
PubChem CID11508466
Molecular FormulaC13H15IO3
Molecular Weight346.16 g/mol
Exact Mass346.01
IUPAC Nameethyl (E)-5-(2-iodophenoxy)pent-2-enoate
SMILESCCOC(=O)/C=C/CCOc1ccccc1I
InChIInChI=1S/C13H15IO3/c1-2-16-13(15)9-5-6-10-17-12-8-4-3-7-11(12)14/h3-5,7-9H,2,6,10H2,1H3/b9-5+
InChIKeyMKFBZUPOAVYWLD-WEVVVXLNSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-5-(2-iodophenoxy)pent-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-iodophenyl)prop-2-enoate
CID 74333106
ethyl (E)-3-(2-butoxyphenyl)prop-2-enoate
CID 102534694
ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate
CID 10455294
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
ethyl (E)-3-(2-heptoxyphenyl)prop-2-enoate
CID 69051271
ethyl (E)-5-iodopent-2-enoate
CID 88671590
ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
CID 11323726
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
ethyl 3-[2-(2-methoxy-2-oxoethoxy)phenyl]prop-2-enoate
CID 169481272
(E)-4-(2-iodophenoxy)but-2-enoic acid
CID 62342305
ethyl 4-[2-(2-methylpropoxy)phenyl]but-2-enoate
CID 68984937
ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate
CID 161350115

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-(2-iodophenoxy)pent-2-enoate?
The IUPAC name of ethyl (E)-5-(2-iodophenoxy)pent-2-enoate (CID 11508466) is ethyl (E)-5-(2-iodophenoxy)pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-(2-iodophenoxy)pent-2-enoate?
The canonical SMILES for ethyl (E)-5-(2-iodophenoxy)pent-2-enoate is CCOC(=O)/C=C/CCOc1ccccc1I.
What is the InChIKey of ethyl (E)-5-(2-iodophenoxy)pent-2-enoate?
The InChIKey is MKFBZUPOAVYWLD-WEVVVXLNSA-N. The full InChI is InChI=1S/C13H15IO3/c1-2-16-13(15)9-5-6-10-17-12-8-4-3-7-11(12)14/h3-5,7-9H,2,6,10H2,1H3/b9-5+.
What are the key properties of ethyl (E)-5-(2-iodophenoxy)pent-2-enoate?
ethyl (E)-5-(2-iodophenoxy)pent-2-enoate has a molecular weight of 346.16 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-(2-iodophenoxy)pent-2-enoate is sourced from PubChem (CID 11508466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).