ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate

C12H12ClIO3 — CID 11372031

IUPACethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
SMILESCCOC(=O)/C(=C\I)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClIO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-7,11,15H,2H2,1H3/b10-7-/t11-/m0/s1
InChIKeyILPKQWJWDOONFY-BRNRAETOSA-N
MW366.58 g/mol
LogP3.26
Rot. Bonds4

About ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate

ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate (PubChem CID 11372031) has the molecular formula C12H12ClIO3 and a molecular weight of 366.58 g/mol. Its IUPAC name is ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
PubChem CID11372031
Molecular FormulaC12H12ClIO3
Molecular Weight366.58 g/mol
Exact Mass365.95
IUPAC Nameethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
SMILESCCOC(=O)/C(=C\I)[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClIO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-7,11,15H,2H2,1H3/b10-7-/t11-/m0/s1
InChIKeyILPKQWJWDOONFY-BRNRAETOSA-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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Related Compounds

ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 101469464
ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 101377289
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673
methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101068971
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl (2R)-2-amino-2-(4-chlorophenyl)acetate
CID 31882254
ethyl (2S)-2-amino-2-(4-chlorophenyl)acetate
CID 31882253
ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284
ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
CID 101377294

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The IUPAC name of ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate (CID 11372031) is ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate is CCOC(=O)/C(=C\I)[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The InChIKey is ILPKQWJWDOONFY-BRNRAETOSA-N. The full InChI is InChI=1S/C12H12ClIO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-7,11,15H,2H2,1H3/b10-7-/t11-/m0/s1.
What are the key properties of ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
ethyl (Z)-2-[(S)-(4-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 (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate is sourced from PubChem (CID 11372031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).