ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate

C12H12F2O3 — CID 118464785

IUPACethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)c(CO)c(F)c1
InChIInChI=1S/C12H12F2O3/c1-2-17-12(16)4-3-8-5-10(13)9(7-15)11(14)6-8/h3-6,15H,2,7H2,1H3/b4-3+
InChIKeyZGEDEMAVPPDASK-ONEGZZNKSA-N
MW242.22 g/mol
LogP2.03
Rot. Bonds4

About ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate

ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate (PubChem CID 118464785) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
PubChem CID118464785
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Nameethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(F)c(CO)c(F)c1
InChIInChI=1S/C12H12F2O3/c1-2-17-12(16)4-3-8-5-10(13)9(7-15)11(14)6-8/h3-6,15H,2,7H2,1H3/b4-3+
InChIKeyZGEDEMAVPPDASK-ONEGZZNKSA-N
XLogP2.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
butyl 3-(3,5-difluoro-4-methylphenyl)prop-2-enoate
CID 66733998
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluorophenyl]boronic acid
CID 53216516
ethyl (E)-3-[3-(2-ethoxy-2-oxoethyl)-4-fluorophenyl]prop-2-enoate
CID 135031086
ethyl 3-(6-fluoro-5-methyl-3-pyridinyl)prop-2-enoate
CID 169480130
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480658
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate (CID 118464785) is ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(F)c(CO)c(F)c1.
What is the InChIKey of ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate?
The InChIKey is ZGEDEMAVPPDASK-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12F2O3/c1-2-17-12(16)4-3-8-5-10(13)9(7-15)11(14)6-8/h3-6,15H,2,7H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate?
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate has a molecular weight of 242.22 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 118464785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).