[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate

C20H20Cl2O3 — CID 7723640

IUPAC[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
SMILESC[C@H](OC(=O)c1c(Cl)cccc1Cl)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20Cl2O3/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-/m0/s1
InChIKeySZBKWNRJHYEXAH-LBPRGKRZSA-N
MW379.28 g/mol
LogP5.72
Rot. Bonds4

About [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate

[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate (PubChem CID 7723640) has the molecular formula C20H20Cl2O3 and a molecular weight of 379.28 g/mol. Its IUPAC name is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
PubChem CID7723640
Molecular FormulaC20H20Cl2O3
Molecular Weight379.28 g/mol
Exact Mass378.08
IUPAC Name[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
SMILESC[C@H](OC(=O)c1c(Cl)cccc1Cl)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H20Cl2O3/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-/m0/s1
InChIKeySZBKWNRJHYEXAH-LBPRGKRZSA-N
XLogP5.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.28
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2100431
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513587
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,3,6-trichlorobenzoate
CID 7170397
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133
[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
propan-2-yl 2,6-dichlorobenzoate
CID 22149751
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-4-nitrobenzoate
CID 7718473
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 55321565
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820398

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate?
The IUPAC name of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate (CID 7723640) is [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate.
What is the SMILES notation for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate?
The canonical SMILES for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate is C[C@H](OC(=O)c1c(Cl)cccc1Cl)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate?
The InChIKey is SZBKWNRJHYEXAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20Cl2O3/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-/m0/s1.
What are the key properties of [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate?
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate has a molecular weight of 379.28 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate is sourced from PubChem (CID 7723640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).