[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate

C20H20F2O5 — CID 7213875

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(C)c(C)c2)ccc1OC(F)F
InChIInChI=1S/C20H20F2O5/c1-11-5-6-14(9-12(11)2)18(23)13(3)26-19(24)15-7-8-16(27-20(21)22)17(10-15)25-4/h5-10,13,20H,1-4H3/t13-/m0/s1
InChIKeyOZKVHMCIAQHKRH-ZDUSSCGKSA-N
MW378.37 g/mol
LogP4.34
Rot. Bonds7

About [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 7213875) has the molecular formula C20H20F2O5 and a molecular weight of 378.37 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID7213875
Molecular FormulaC20H20F2O5
Molecular Weight378.37 g/mol
Exact Mass378.13
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(C)c(C)c2)ccc1OC(F)F
InChIInChI=1S/C20H20F2O5/c1-11-5-6-14(9-12(11)2)18(23)13(3)26-19(24)15-7-8-16(27-20(21)22)17(10-15)25-4/h5-10,13,20H,1-4H3/t13-/m0/s1
InChIKeyOZKVHMCIAQHKRH-ZDUSSCGKSA-N
XLogP4.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate 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

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2536781
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811254
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213954
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7860398
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7284268
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate (CID 7213875) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)c2ccc(C)c(C)c2)ccc1OC(F)F.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is OZKVHMCIAQHKRH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20F2O5/c1-11-5-6-14(9-12(11)2)18(23)13(3)26-19(24)15-7-8-16(27-20(21)22)17(10-15)25-4/h5-10,13,20H,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 378.37 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 7213875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).