ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate

C11H10F2O3 — CID 170923412

IUPACethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C=C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2O3/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-6,14H,2H2,1H3
InChIKeyCIOXMYFLJCCWSS-UHFFFAOYSA-N
MW228.19 g/mol
LogP2.43
Rot. Bonds3

About ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate

ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate (PubChem CID 170923412) has the molecular formula C11H10F2O3 and a molecular weight of 228.19 g/mol. Its IUPAC name is ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
PubChem CID170923412
Molecular FormulaC11H10F2O3
Molecular Weight228.19 g/mol
Exact Mass228.06
IUPAC Nameethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate
SMILESCCOC(=O)C=C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H10F2O3/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-6,14H,2H2,1H3
InChIKeyCIOXMYFLJCCWSS-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 3-hydroxy-3-(4-iodophenyl)prop-2-enoate
CID 170922843
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372
ethyl (Z)-3-hydroxy-3-pyridin-4-ylprop-2-enoate
CID 54710377
ethyl (Z)-4-bromo-3-(4-chloro-3-fluorophenyl)but-2-enoate
CID 142586511
lithium;ethyl 4-(3-chloro-4-fluorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydride
CID 173049773
ethyl 3-hydroxy-3-(3-propan-2-yloxyphenyl)prop-2-enoate
CID 170923420
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
ethyl (E)-3-(4-chlorophenyl)-4,4,4-trifluorobut-2-enoate
CID 11277437
ethyl (Z)-3-(2-fluoro-5-methylphenoxy)but-2-enoate
CID 66894663
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate?
The IUPAC name of ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate (CID 170923412) is ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate.
What is the SMILES notation for ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate?
The canonical SMILES for ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate is CCOC(=O)C=C(O)c1ccc(F)c(F)c1.
What is the InChIKey of ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate?
The InChIKey is CIOXMYFLJCCWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3/c1-2-16-11(15)6-10(14)7-3-4-8(12)9(13)5-7/h3-6,14H,2H2,1H3.
What are the key properties of ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate?
ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate has a molecular weight of 228.19 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-difluorophenyl)-3-hydroxyprop-2-enoate is sourced from PubChem (CID 170923412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).