ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate

C11H11IO3 — CID 170922843

IUPACethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
SMILESCCOC(=O)C=C(O)c1ccc(I)cc1
InChIInChI=1S/C11H11IO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7,13H,2H2,1H3
InChIKeyWSWAHPZSZTVCNP-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.75
Rot. Bonds3

About ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate

ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate (PubChem CID 170922843) has the molecular formula C11H11IO3 and a molecular weight of 318.11 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
PubChem CID170922843
Molecular FormulaC11H11IO3
Molecular Weight318.11 g/mol
Exact Mass317.98
IUPAC Nameethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
SMILESCCOC(=O)C=C(O)c1ccc(I)cc1
InChIInChI=1S/C11H11IO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7,13H,2H2,1H3
InChIKeyWSWAHPZSZTVCNP-UHFFFAOYSA-N
XLogP2.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-3-(4-methylphenyl)prop-2-enoate
CID 71356233
ethyl (Z)-3-hydroxy-3-pyridin-4-ylprop-2-enoate
CID 54710377
ethyl 4-(4-iodophenyl)-4-oxobut-2-enoate
CID 152843562
ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
CID 170923412
ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate
CID 170923420
ethyl (Z)-3-amino-3-(4-methylphenyl)prop-2-enoate
CID 12021527
ethyl 3-(2,6-dichlorophenyl)-3-hydroxyprop-2-enoate
CID 169410059
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
CID 86586401
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
ethyl 3-(5-chlorothiophen-2-yl)-3-hydroxyprop-2-enoate
CID 170922496

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate (CID 170922843) is ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate is CCOC(=O)C=C(O)c1ccc(I)cc1.
What is the InChIKey of ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate?
The InChIKey is WSWAHPZSZTVCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-7,13H,2H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate?
ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate has a molecular weight of 318.11 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-(4-iodophenyl)prop-2-enoate is sourced from PubChem (CID 170922843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).