ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate

C12H12ClIO3 — CID 118722960

IUPACethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
SMILESCCOC(=O)/C(=C/I)C(O)c1ccccc1Cl
InChIInChI=1S/C12H12ClIO3/c1-2-17-12(16)9(7-14)11(15)8-5-3-4-6-10(8)13/h3-7,11,15H,2H2,1H3/b9-7+
InChIKeyIOIAAHMENGXUPI-VQHVLOKHSA-N
MW366.58 g/mol
LogP3.26
Rot. Bonds4

About ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate

ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate (PubChem CID 118722960) has the molecular formula C12H12ClIO3 and a molecular weight of 366.58 g/mol. Its IUPAC name is ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
PubChem CID118722960
Molecular FormulaC12H12ClIO3
Molecular Weight366.58 g/mol
Exact Mass365.95
IUPAC Nameethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
SMILESCCOC(=O)/C(=C/I)C(O)c1ccccc1Cl
InChIInChI=1S/C12H12ClIO3/c1-2-17-12(16)9(7-14)11(15)8-5-3-4-6-10(8)13/h3-7,11,15H,2H2,1H3/b9-7+
InChIKeyIOIAAHMENGXUPI-VQHVLOKHSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.58
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The IUPAC name of ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate (CID 118722960) is ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The canonical SMILES for ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate is CCOC(=O)/C(=C/I)C(O)c1ccccc1Cl.
What is the InChIKey of ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The InChIKey is IOIAAHMENGXUPI-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H12ClIO3/c1-2-17-12(16)9(7-14)11(15)8-5-3-4-6-10(8)13/h3-7,11,15H,2H2,1H3/b9-7+.
What are the key properties of ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate has a molecular weight of 366.58 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate is sourced from PubChem (CID 118722960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).