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

C18H16BrFO3 — CID 54363139

IUPACethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)cc(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H16BrFO3/c1-2-23-17(21)8-3-12-9-14(11-15(19)10-12)18(22)13-4-6-16(20)7-5-13/h3-11,18,22H,2H2,1H3
InChIKeyUNXBTLGITTXHFL-UHFFFAOYSA-N
MW379.23 g/mol
LogP4.25
Rot. Bonds5

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

ethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate (PubChem CID 54363139) has the molecular formula C18H16BrFO3 and a molecular weight of 379.23 g/mol. Its IUPAC name is ethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate
PubChem CID54363139
Molecular FormulaC18H16BrFO3
Molecular Weight379.23 g/mol
Exact Mass378.03
IUPAC Nameethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(Br)cc(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H16BrFO3/c1-2-23-17(21)8-3-12-9-14(11-15(19)10-12)18(22)13-4-6-16(20)7-5-13/h3-11,18,22H,2H2,1H3
InChIKeyUNXBTLGITTXHFL-UHFFFAOYSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 54.25
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-[(4-fluorophenyl)-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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate (CID 54363139) is ethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate is CCOC(=O)C=Cc1cc(Br)cc(C(O)c2ccc(F)cc2)c1.
What is the InChIKey of ethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate?
The InChIKey is UNXBTLGITTXHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO3/c1-2-23-17(21)8-3-12-9-14(11-15(19)10-12)18(22)13-4-6-16(20)7-5-13/h3-11,18,22H,2H2,1H3.
What are the key properties of ethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate?
ethyl 3-[3-bromo-5-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate has a molecular weight of 379.23 g/mol, XLogP of 4.25, 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-[(4-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 54363139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).