methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate

C18H18BrFO4 — CID 54386710

IUPACmethyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(OCC(C)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18BrFO4/c1-12(24-16-9-5-14(20)6-10-16)11-23-15-7-3-13(4-8-15)17(19)18(21)22-2/h3-10,12,17H,11H2,1-2H3
InChIKeyVDTCOJQCAYXDNB-UHFFFAOYSA-N
MW397.24 g/mol
LogP4.28
Rot. Bonds7

About methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate

methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate (PubChem CID 54386710) has the molecular formula C18H18BrFO4 and a molecular weight of 397.24 g/mol. Its IUPAC name is methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate
PubChem CID54386710
Molecular FormulaC18H18BrFO4
Molecular Weight397.24 g/mol
Exact Mass396.04
IUPAC Namemethyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate
SMILESCOC(=O)C(Br)c1ccc(OCC(C)Oc2ccc(F)cc2)cc1
InChIInChI=1S/C18H18BrFO4/c1-12(24-16-9-5-14(20)6-10-16)11-23-15-7-3-13(4-8-15)17(19)18(21)22-2/h3-10,12,17H,11H2,1-2H3
InChIKeyVDTCOJQCAYXDNB-UHFFFAOYSA-N
XLogP4.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate 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

methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
2-(4-tert-butylphenoxy)-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetic acid
CID 70618224
2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]-2-(4-phenoxyphenoxy)acetic acid
CID 70618231
methyl 2-bromo-2-(4-methoxyphenyl)acetate
CID 10753737
methyl 2-[4-[(4-fluorophenoxy)methyl]phenoxy]propanoate
CID 54068292
methyl 2-[(4-fluorophenoxy)methyl]-4,4-dimethylpentanoate
CID 117242234
methyl (2S)-2-bromo-2-[4-(dibromomethyl)phenyl]acetate
CID 98077076
methyl (2R)-4-[[(2S)-2-(4-fluorophenoxy)propyl]amino]-2-methyl-4-oxobutanoate
CID 96542660
methyl 2-bromo-3-(4-fluorophenyl)butanoate
CID 83665504
2-(4-fluorophenoxy)-1-(4-propan-2-yloxyphenyl)ethanamine
CID 16788405
methyl 2-[4-(2-methylpropoxy)phenyl]propanoate
CID 135079153
methyl 2-bromo-2-(4-propylphenyl)acetate
CID 87953523

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate?
The IUPAC name of methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate (CID 54386710) is methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate?
The canonical SMILES for methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate is COC(=O)C(Br)c1ccc(OCC(C)Oc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate?
The InChIKey is VDTCOJQCAYXDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrFO4/c1-12(24-16-9-5-14(20)6-10-16)11-23-15-7-3-13(4-8-15)17(19)18(21)22-2/h3-10,12,17H,11H2,1-2H3.
What are the key properties of methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate?
methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate has a molecular weight of 397.24 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate is sourced from PubChem (CID 54386710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).