ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate

C21H25FO4 — CID 67000053

IUPACethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(Cc1ccc(OC)c(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C21H25FO4/c1-5-26-21(23)14(2)18(16-7-9-17(24-3)10-8-16)12-15-6-11-20(25-4)19(22)13-15/h6-11,13-14,18H,5,12H2,1-4H3
InChIKeyBUTCGPBZBVJBMO-UHFFFAOYSA-N
MW360.43 g/mol
LogP4.37
Rot. Bonds8

About ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate

ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate (PubChem CID 67000053) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate
PubChem CID67000053
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Nameethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)C(Cc1ccc(OC)c(F)c1)c1ccc(OC)cc1
InChIInChI=1S/C21H25FO4/c1-5-26-21(23)14(2)18(16-7-9-17(24-3)10-8-16)12-15-6-11-20(25-4)19(22)13-15/h6-11,13-14,18H,5,12H2,1-4H3
InChIKeyBUTCGPBZBVJBMO-UHFFFAOYSA-N
XLogP4.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-fluoro-4-methoxyphenyl)-1-(4-methoxyphenyl)ethanol
CID 62622685
ethyl 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]propanoate
CID 47368271
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
ethyl 4-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)butanoate
CID 139755325
ethyl 3-(3-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanoate
CID 171865985
2-fluoro-1-methoxy-4-[(2R)-2-methylpentyl]benzene
CID 59468307
ethyl 2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetate
CID 60696173
ethyl 2-fluoro-3-(4-methoxyphenyl)propanoate
CID 141121137
ethyl 2-bromo-3-(4-methoxyphenyl)propanoate
CID 4737532
ethyl 3-(3-ethyl-4-methoxyphenyl)-2-methylpropanoate
CID 58566780
2-amino-N-butan-2-yl-N-[(3-fluoro-4-methoxyphenyl)methyl]acetamide
CID 112517436
ethyl 3-(3-fluoro-4-methylphenyl)-2-methylpropanoate
CID 70640795

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate?
The IUPAC name of ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate (CID 67000053) is ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate?
The canonical SMILES for ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate is CCOC(=O)C(C)C(Cc1ccc(OC)c(F)c1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate?
The InChIKey is BUTCGPBZBVJBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FO4/c1-5-26-21(23)14(2)18(16-7-9-17(24-3)10-8-16)12-15-6-11-20(25-4)19(22)13-15/h6-11,13-14,18H,5,12H2,1-4H3.
What are the key properties of ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate?
ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate has a molecular weight of 360.43 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-fluoro-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-methylbutanoate is sourced from PubChem (CID 67000053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).