[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate

C21H23FO4 — CID 7490966

IUPAC[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(C(C)(C)C)cc2)c(F)c1
InChIInChI=1S/C21H23FO4/c1-13(19(23)14-6-8-15(9-7-14)21(2,3)4)26-20(24)17-11-10-16(25-5)12-18(17)22/h6-13H,1-5H3/t13-/m0/s1
InChIKeyQGZWGLZJYAAWRC-ZDUSSCGKSA-N
MW358.41 g/mol
LogP4.56
Rot. Bonds5

About [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate (PubChem CID 7490966) has the molecular formula C21H23FO4 and a molecular weight of 358.41 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
PubChem CID7490966
Molecular FormulaC21H23FO4
Molecular Weight358.41 g/mol
Exact Mass358.16
IUPAC Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(C(C)(C)C)cc2)c(F)c1
InChIInChI=1S/C21H23FO4/c1-13(19(23)14-6-8-15(9-7-14)21(2,3)4)26-20(24)17-11-10-16(25-5)12-18(17)22/h6-13H,1-5H3/t13-/m0/s1
InChIKeyQGZWGLZJYAAWRC-ZDUSSCGKSA-N
XLogP4.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887906
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 3928448
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837494
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490933
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429908
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513587
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887835
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8509276
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855511
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975813

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate (CID 7490966) is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(C(C)(C)C)cc2)c(F)c1.
What is the InChIKey of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate?
The InChIKey is QGZWGLZJYAAWRC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23FO4/c1-13(19(23)14-6-8-15(9-7-14)21(2,3)4)26-20(24)17-11-10-16(25-5)12-18(17)22/h6-13H,1-5H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate?
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate has a molecular weight of 358.41 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7490966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).