[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate

C22H26O5 — CID 2513587

IUPAC[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)O[C@H](C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26O5/c1-14(20(23)15-10-12-16(13-11-15)22(2,3)4)27-21(24)19-17(25-5)8-7-9-18(19)26-6/h7-14H,1-6H3/t14-/m1/s1
InChIKeyNSXJWEAVEPZQHU-CQSZACIVSA-N
MW370.45 g/mol
LogP4.43
Rot. Bonds6

About [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate

[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate (PubChem CID 2513587) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
PubChem CID2513587
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Name[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
SMILESCOc1cccc(OC)c1C(=O)O[C@H](C)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26O5/c1-14(20(23)15-10-12-16(13-11-15)22(2,3)4)27-21(24)19-17(25-5)8-7-9-18(19)26-6/h7-14H,1-6H3/t14-/m1/s1
InChIKeyNSXJWEAVEPZQHU-CQSZACIVSA-N
XLogP4.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate 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-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 7723640
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16560185
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 2100431
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7866133
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490966
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 55321565
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793984
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(4-tert-butylphenoxy)acetate
CID 7855511
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 2505857
[1-(carbamoylamino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 16523519

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The IUPAC name of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate (CID 2513587) is [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)O[C@H](C)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
The InChIKey is NSXJWEAVEPZQHU-CQSZACIVSA-N. The full InChI is InChI=1S/C22H26O5/c1-14(20(23)15-10-12-16(13-11-15)22(2,3)4)27-21(24)19-17(25-5)8-7-9-18(19)26-6/h7-14H,1-6H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate?
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate has a molecular weight of 370.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate is sourced from PubChem (CID 2513587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).