2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate

C13H12INO3 — CID 2688488

IUPAC2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1ccccc1I
InChIInChI=1S/C13H12INO3/c1-17-6-7-18-13(16)11(9-15)8-10-4-2-3-5-12(10)14/h2-5,8H,6-7H2,1H3/b11-8+
InChIKeyWRZSNWSEPHFGIB-DHZHZOJOSA-N
MW357.15 g/mol
LogP2.39
Rot. Bonds5

About 2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate

2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate (PubChem CID 2688488) has the molecular formula C13H12INO3 and a molecular weight of 357.15 g/mol. Its IUPAC name is 2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
PubChem CID2688488
Molecular FormulaC13H12INO3
Molecular Weight357.15 g/mol
Exact Mass356.99
IUPAC Name2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate
SMILESCOCCOC(=O)/C(C#N)=C/c1ccccc1I
InChIInChI=1S/C13H12INO3/c1-17-6-7-18-13(16)11(9-15)8-10-4-2-3-5-12(10)14/h2-5,8H,6-7H2,1H3/b11-8+
InChIKeyWRZSNWSEPHFGIB-DHZHZOJOSA-N
XLogP2.39
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.15
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (Z)-2-cyano-3-(2-iodophenyl)prop-2-enoate
CID 2688487
2-methoxyethyl (E)-2-cyano-3-(2-prop-2-ynoxyphenyl)prop-2-enoate
CID 7911686
2-methoxyethyl (Z)-2-cyano-3-(2,5-difluorophenyl)prop-2-enoate
CID 52643206
2-methoxyethyl (E)-3-(5-bromo-2-fluorophenyl)-2-cyanoprop-2-enoate
CID 6123156
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
2-cyano-3-(2-iodophenyl)-N-methylprop-2-enamide
CID 3906510
2-methoxyethyl 2-cyano-3-(3-methylphenyl)prop-2-enoate
CID 78785744
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139578103
propyl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 139578130
methyl 2-[(E)-3-butoxy-2-cyano-3-oxoprop-1-enyl]benzoate
CID 9366058
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate?
The IUPAC name of 2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate (CID 2688488) is 2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate.
What is the SMILES notation for 2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate?
The canonical SMILES for 2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate is COCCOC(=O)/C(C#N)=C/c1ccccc1I.
What is the InChIKey of 2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate?
The InChIKey is WRZSNWSEPHFGIB-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H12INO3/c1-17-6-7-18-13(16)11(9-15)8-10-4-2-3-5-12(10)14/h2-5,8H,6-7H2,1H3/b11-8+.
What are the key properties of 2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate?
2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate has a molecular weight of 357.15 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (E)-2-cyano-3-(2-iodophenyl)prop-2-enoate is sourced from PubChem (CID 2688488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).