ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate

C22H26F2O4 — CID 23136278

IUPACethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2cccc(OCC(C)C)c2)c(F)c1
InChIInChI=1S/C22H26F2O4/c1-4-26-21(25)9-8-16-11-19(23)22(20(24)12-16)28-14-17-6-5-7-18(10-17)27-13-15(2)3/h5-7,10-12,15H,4,8-9,13-14H2,1-3H3
InChIKeyZWRWVXGEOVWBGV-UHFFFAOYSA-N
MW392.44 g/mol
LogP5.07
Rot. Bonds10

About ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate

ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate (PubChem CID 23136278) has the molecular formula C22H26F2O4 and a molecular weight of 392.44 g/mol. Its IUPAC name is ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate
PubChem CID23136278
Molecular FormulaC22H26F2O4
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Nameethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1cc(F)c(OCc2cccc(OCC(C)C)c2)c(F)c1
InChIInChI=1S/C22H26F2O4/c1-4-26-21(25)9-8-16-11-19(23)22(20(24)12-16)28-14-17-6-5-7-18(10-17)27-13-15(2)3/h5-7,10-12,15H,4,8-9,13-14H2,1-3H3
InChIKeyZWRWVXGEOVWBGV-UHFFFAOYSA-N
XLogP5.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]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

Related Compounds

ethyl 3-[4-[[3-(4-chlorophenoxy)phenyl]methoxy]-3,5-difluorophenyl]propanoate
CID 23136377
ethyl 3-[3-fluoro-4-[[3-(4-fluorophenoxy)phenyl]methoxy]phenyl]propanoate
CID 23136301
ethyl 2-[3-(2-methylpropoxy)phenoxy]acetate
CID 86689297
ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one
CID 176935151
ethyl 3-[3,5-difluoro-4-[(2-propan-2-ylsulfanylpyrimidin-4-yl)methoxy]phenyl]propanoate
CID 90118452
ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
ethyl 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoate
CID 23136526
1-(4-methylphenyl)-3-[3-(2-methylpropoxy)phenyl]propan-1-one
CID 82185645
3-[4-[(3-cyclohexyloxyphenyl)methoxy]-3,5-difluorophenyl]propanoic acid
CID 23136302
ethyl 3-[3-(2-methylpropoxy)anilino]-3-oxopropanoate
CID 17097553
ethyl 3-(3-propan-2-ylphenyl)propanoate
CID 59134593

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate (CID 23136278) is ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1cc(F)c(OCc2cccc(OCC(C)C)c2)c(F)c1.
What is the InChIKey of ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate?
The InChIKey is ZWRWVXGEOVWBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O4/c1-4-26-21(25)9-8-16-11-19(23)22(20(24)12-16)28-14-17-6-5-7-18(10-17)27-13-15(2)3/h5-7,10-12,15H,4,8-9,13-14H2,1-3H3.
What are the key properties of ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate?
ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate has a molecular weight of 392.44 g/mol, XLogP of 5.07, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-difluoro-4-[[3-(2-methylpropoxy)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 23136278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).