[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate

C22H26O3 — CID 7891842

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C22H26O3/c1-14-7-8-18(13-15(14)2)20(23)16(3)25-21(24)17-9-11-19(12-10-17)22(4,5)6/h7-13,16H,1-6H3/t16-/m0/s1
InChIKeyFKNVEUZEOSNKJX-INIZCTEOSA-N
MW338.45 g/mol
LogP5.03
Rot. Bonds4

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate (PubChem CID 7891842) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
PubChem CID7891842
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(C(C)(C)C)cc2)cc1C
InChIInChI=1S/C22H26O3/c1-14-7-8-18(13-15(14)2)20(23)16(3)25-21(24)17-9-11-19(12-10-17)22(4,5)6/h7-13,16H,1-6H3/t16-/m0/s1
InChIKeyFKNVEUZEOSNKJX-INIZCTEOSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7860398
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 32959360
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 55321565
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841743
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513587
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 29459891
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2536781
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-methyl-1,2-oxazole-5-carboxylate
CID 71853505

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate (CID 7891842) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate is Cc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(C(C)(C)C)cc2)cc1C.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate?
The InChIKey is FKNVEUZEOSNKJX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26O3/c1-14-7-8-18(13-15(14)2)20(23)16(3)25-21(24)17-9-11-19(12-10-17)22(4,5)6/h7-13,16H,1-6H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate has a molecular weight of 338.45 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 7891842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).