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

C22H27FO3 — CID 158327791

IUPACethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1cc(-c2c(C)cc(OC)cc2C)cc(C)c1F
InChIInChI=1S/C22H27FO3/c1-7-26-20(24)11-13(2)19-12-17(8-16(5)22(19)23)21-14(3)9-18(25-6)10-15(21)4/h8-10,12-13H,7,11H2,1-6H3/t13-/m0/s1
InChIKeyKUEXIUVNIZANNW-ZDUSSCGKSA-N
MW358.45 g/mol
LogP5.48
Rot. Bonds6

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

ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate (PubChem CID 158327791) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol. Its IUPAC name is ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate
PubChem CID158327791
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Nameethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate
SMILESCCOC(=O)C[C@H](C)c1cc(-c2c(C)cc(OC)cc2C)cc(C)c1F
InChIInChI=1S/C22H27FO3/c1-7-26-20(24)11-13(2)19-12-17(8-16(5)22(19)23)21-14(3)9-18(25-6)10-15(21)4/h8-10,12-13H,7,11H2,1-6H3/t13-/m0/s1
InChIKeyKUEXIUVNIZANNW-ZDUSSCGKSA-N
XLogP5.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-[2-fluoro-5-(3-fluoro-2,4,6-trimethylphenyl)-3-methylphenyl]butanoate
CID 157265274
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 3-amino-3-[2-fluoro-3-(4-fluorophenyl)-5-methoxyphenyl]propanoate
CID 175563163
ethyl (3S)-3-amino-3-[5-(2-chloro-6-hydroxyphenyl)-2-fluoro-3-methylphenyl]propanoate
CID 171825641
lithium;(3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoic acid;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;hydroxide
CID 157124916
2-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-4-methylpentanoic acid;ethyl (3S)-3-amino-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]propanoate;ethyl (3S)-6-[5-[2-(dimethylamino)ethyl]-4-methyl-2-oxo-1-pyridinyl]-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]-8-methyl-5-oxononanoate;methane
CID 158573503
ethyl (3S)-3-amino-3-[5-(2,6-dimethylphenyl)-2,3-difluorophenyl]propanoate;hydrochloride
CID 168984502
ethyl 3-amino-3-(2-fluoro-4-methoxyphenyl)propanoate
CID 165347738
ethyl (3S)-3-[4-(4-methoxyphenyl)-3-pyridinyl]butanoate
CID 174402610
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-[[2-(5-bromo-2-fluorophenyl)-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]acetyl]amino]-3-[2-fluoro-5-(2-hydroxy-4-methoxy-6-methylphenyl)-3-methylphenyl]propanoate
CID 171825699

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate?
The IUPAC name of ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate (CID 158327791) is ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate.
What is the SMILES notation for ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate?
The canonical SMILES for ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate is CCOC(=O)C[C@H](C)c1cc(-c2c(C)cc(OC)cc2C)cc(C)c1F.
What is the InChIKey of ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate?
The InChIKey is KUEXIUVNIZANNW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27FO3/c1-7-26-20(24)11-13(2)19-12-17(8-16(5)22(19)23)21-14(3)9-18(25-6)10-15(21)4/h8-10,12-13H,7,11H2,1-6H3/t13-/m0/s1.
What are the key properties of ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate?
ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate has a molecular weight of 358.45 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[2-fluoro-5-(4-methoxy-2,6-dimethylphenyl)-3-methylphenyl]butanoate is sourced from PubChem (CID 158327791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).