[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

C20H20ClFO3 — CID 2100431

IUPAC[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@@H](OC(=O)c1c(F)cccc1Cl)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20ClFO3/c1-12(25-19(24)17-15(21)6-5-7-16(17)22)18(23)13-8-10-14(11-9-13)20(2,3)4/h5-12H,1-4H3/t12-/m1/s1
InChIKeyLCKRVZFSHQLAPM-GFCCVEGCSA-N
MW362.83 g/mol
LogP5.20
Rot. Bonds4

About [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate

[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (PubChem CID 2100431) has the molecular formula C20H20ClFO3 and a molecular weight of 362.83 g/mol. Its IUPAC name is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
PubChem CID2100431
Molecular FormulaC20H20ClFO3
Molecular Weight362.83 g/mol
Exact Mass362.11
IUPAC Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
SMILESC[C@@H](OC(=O)c1c(F)cccc1Cl)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20ClFO3/c1-12(25-19(24)17-15(21)6-5-7-16(17)22)18(23)13-8-10-14(11-9-13)20(2,3)4/h5-12H,1-4H3/t12-/m1/s1
InChIKeyLCKRVZFSHQLAPM-GFCCVEGCSA-N
XLogP5.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.83
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723640
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513587
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820398
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820545
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170397
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 3928448
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2501072
[(2S)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820601
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490966
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820581
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate (CID 2100431) is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate.
What is the SMILES notation for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The canonical SMILES for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is C[C@@H](OC(=O)c1c(F)cccc1Cl)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
The InChIKey is LCKRVZFSHQLAPM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20ClFO3/c1-12(25-19(24)17-15(21)6-5-7-16(17)22)18(23)13-8-10-14(11-9-13)20(2,3)4/h5-12H,1-4H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate?
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate has a molecular weight of 362.83 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate is sourced from PubChem (CID 2100431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).