ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate

C12H12FIO3 — CID 72834447

IUPACethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
SMILESCCOC(=O)C(=CI)C(O)c1ccc(F)cc1
InChIInChI=1S/C12H12FIO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-7,11,15H,2H2,1H3
InChIKeyGGTYWGCYOUJPNV-UHFFFAOYSA-N
MW350.13 g/mol
LogP2.74
Rot. Bonds4

About ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate

ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate (PubChem CID 72834447) has the molecular formula C12H12FIO3 and a molecular weight of 350.13 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
PubChem CID72834447
Molecular FormulaC12H12FIO3
Molecular Weight350.13 g/mol
Exact Mass349.98
IUPAC Nameethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
SMILESCCOC(=O)C(=CI)C(O)c1ccc(F)cc1
InChIInChI=1S/C12H12FIO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-7,11,15H,2H2,1H3
InChIKeyGGTYWGCYOUJPNV-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.13
LogP ≤ 52.74
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 (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
methyl (Z)-2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11232965
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
ethyl (Z)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]but-2-enoate
CID 23726231
ethyl 5-(4-fluorophenyl)-5-hydroxy-2-methylpenta-2,3-dienoate
CID 102481416
ethyl (Z)-3-(4-fluorophenyl)-2-[hydroxy(phenyl)methyl]but-2-enoate
CID 102487735
ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 101377289
ethyl 2-(4-fluorophenyl)-2-hydroxyethanimidate
CID 13091997
ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
CID 101377294

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate (CID 72834447) is ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate is CCOC(=O)C(=CI)C(O)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
The InChIKey is GGTYWGCYOUJPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FIO3/c1-2-17-12(16)10(7-14)11(15)8-3-5-9(13)6-4-8/h3-7,11,15H,2H2,1H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate?
ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate has a molecular weight of 350.13 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate is sourced from PubChem (CID 72834447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).