ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate

C19H18BrFO3 — CID 54246564

IUPACethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)cc(C(C)(O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H18BrFO3/c1-3-24-18(22)9-4-13-10-15(12-16(20)11-13)19(2,23)14-5-7-17(21)8-6-14/h4-12,23H,3H2,1-2H3
InChIKeyQTRNAYSFYFUSQT-UHFFFAOYSA-N
MW393.25 g/mol
LogP4.42
Rot. Bonds5

About ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate

ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate (PubChem CID 54246564) has the molecular formula C19H18BrFO3 and a molecular weight of 393.25 g/mol. Its IUPAC name is ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate
PubChem CID54246564
Molecular FormulaC19H18BrFO3
Molecular Weight393.25 g/mol
Exact Mass392.04
IUPAC Nameethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)cc(C(C)(O)c2ccc(F)cc2)c1
InChIInChI=1S/C19H18BrFO3/c1-3-24-18(22)9-4-13-10-15(12-16(20)11-13)19(2,23)14-5-7-17(21)8-6-14/h4-12,23H,3H2,1-2H3
InChIKeyQTRNAYSFYFUSQT-UHFFFAOYSA-N
XLogP4.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate (CID 54246564) is ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(Br)cc(C(C)(O)c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate?
The InChIKey is QTRNAYSFYFUSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFO3/c1-3-24-18(22)9-4-13-10-15(12-16(20)11-13)19(2,23)14-5-7-17(21)8-6-14/h4-12,23H,3H2,1-2H3.
What are the key properties of ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate?
ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate has a molecular weight of 393.25 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-bromo-5-[1-(4-fluorophenyl)-1-hydroxyethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 54246564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).