ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate

C22H26F2O2 — CID 157265274

IUPACethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1cc(-c2c(C)cc(C)c(F)c2C)cc(C)c1F
InChIInChI=1S/C22H26F2O2/c1-7-26-19(25)10-12(2)18-11-17(9-15(5)22(18)24)20-13(3)8-14(4)21(23)16(20)6/h8-9,11-12H,7,10H2,1-6H3/t12-/m0/s1
InChIKeyVBTDRTQAGQWGGX-LBPRGKRZSA-N
MW360.44 g/mol
LogP5.92
Rot. Bonds5

About ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate

ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate (PubChem CID 157265274) has the molecular formula C22H26F2O2 and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate
PubChem CID157265274
Molecular FormulaC22H26F2O2
Molecular Weight360.44 g/mol
Exact Mass360.19
IUPAC Nameethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1cc(-c2c(C)cc(C)c(F)c2C)cc(C)c1F
InChIInChI=1S/C22H26F2O2/c1-7-26-19(25)10-12(2)18-11-17(9-15(5)22(18)24)20-13(3)8-14(4)21(23)16(20)6/h8-9,11-12H,7,10H2,1-6H3/t12-/m0/s1
InChIKeyVBTDRTQAGQWGGX-LBPRGKRZSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.44
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate with MolForge

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Related Compounds

ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate
CID 158327791
ethyl (3S)-3-amino-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-3-[2-fluoro-5-(2-fluoro-6-methylphenyl)-3-methylphenyl]butanoate
CID 161436729
ethyl (3S)-3-amino-3-[2-fluoro-3-methyl-5-(2,4,6-trimethylphenyl)phenyl]propanoate;hydrochloride
CID 156728439
ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 171825641
ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2-hydroxy-6-methylphenyl)-3-methylphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171826263
2-[3-(1-aminoethyl)-4-fluoro-5-methylphenyl]-3-methylphenol;ethyl acetate
CID 171825652
ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
CID 168984502
ethyl 3-amino-3-[5-[1,6-dimethyl-2-oxo-4-(trifluoromethyl)-3-pyridinyl]-2-fluoro-3-methylphenyl]propanoate
CID 176788939
ethyl 3-amino-3-(5-bromo-2-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 175588063
ethyl (3S)-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-3-[[4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
CID 156728450
ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate
CID 174402610
ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-3-fluoro-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-fluoro-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate
CID 159311975

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate?
The IUPAC name of ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate (CID 157265274) is ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate?
The canonical SMILES for ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate is CCOC(=O)C[C@H](C)c1cc(-c2c(C)cc(C)c(F)c2C)cc(C)c1F.
What is the InChIKey of ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate?
The InChIKey is VBTDRTQAGQWGGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H26F2O2/c1-7-26-19(25)10-12(2)18-11-17(9-15(5)22(18)24)20-13(3)8-14(4)21(23)16(20)6/h8-9,11-12H,7,10H2,1-6H3/t12-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate?
ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate has a molecular weight of 360.44 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate is sourced from PubChem (CID 157265274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).