methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate

C17H16BrFO3 — CID 71300221

IUPACmethyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2cc(F)ccc2Br)cc1
InChIInChI=1S/C17H16BrFO3/c1-21-17(20)9-4-12-2-6-15(7-3-12)22-11-13-10-14(19)5-8-16(13)18/h2-3,5-8,10H,4,9,11H2,1H3
InChIKeyKXEWTZHGAMRSTH-UHFFFAOYSA-N
MW367.21 g/mol
LogP4.27
Rot. Bonds6

About methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate

methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate (PubChem CID 71300221) has the molecular formula C17H16BrFO3 and a molecular weight of 367.21 g/mol. Its IUPAC name is methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate
PubChem CID71300221
Molecular FormulaC17H16BrFO3
Molecular Weight367.21 g/mol
Exact Mass366.03
IUPAC Namemethyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCc2cc(F)ccc2Br)cc1
InChIInChI=1S/C17H16BrFO3/c1-21-17(20)9-4-12-2-6-15(7-3-12)22-11-13-10-14(19)5-8-16(13)18/h2-3,5-8,10H,4,9,11H2,1H3
InChIKeyKXEWTZHGAMRSTH-UHFFFAOYSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate 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 methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate (CID 71300221) is methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCc2cc(F)ccc2Br)cc1.
What is the InChIKey of methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate?
The InChIKey is KXEWTZHGAMRSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO3/c1-21-17(20)9-4-12-2-6-15(7-3-12)22-11-13-10-14(19)5-8-16(13)18/h2-3,5-8,10H,4,9,11H2,1H3.
What are the key properties of methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate?
methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate has a molecular weight of 367.21 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-bromo-5-fluorophenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 71300221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).