[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate

C20H20F2O6 — CID 7811254

IUPAC[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C20H20F2O6/c1-4-26-16-10-7-14(11-17(16)25-3)19(24)27-12(2)18(23)13-5-8-15(9-6-13)28-20(21)22/h5-12,20H,4H2,1-3H3/t12-/m1/s1
InChIKeyKGFRMGDOUOUIKA-GFCCVEGCSA-N
MW394.37 g/mol
LogP4.12
Rot. Bonds9

About [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate

[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate (PubChem CID 7811254) has the molecular formula C20H20F2O6 and a molecular weight of 394.37 g/mol. Its IUPAC name is [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
PubChem CID7811254
Molecular FormulaC20H20F2O6
Molecular Weight394.37 g/mol
Exact Mass394.12
IUPAC Name[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
SMILESCCOc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C20H20F2O6/c1-4-26-16-10-7-14(11-17(16)25-3)19(24)27-12(2)18(23)13-5-8-15(9-6-13)28-20(21)22/h5-12,20H,4H2,1-3H3/t12-/m1/s1
InChIKeyKGFRMGDOUOUIKA-GFCCVEGCSA-N
XLogP4.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2536781
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213875
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8600945
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-ethoxybenzoate
CID 7712183
methyl 4-[[4-(difluoromethoxy)phenyl]methoxy]-3-methoxybenzoate
CID 60558779
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 7196715
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7811553
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766727
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7284268
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 8888210
4-[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl]oxy-3-methoxybenzonitrile
CID 7757535

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The IUPAC name of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate (CID 7811254) is [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate.
What is the SMILES notation for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The canonical SMILES for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate is CCOc1ccc(C(=O)O[C@H](C)C(=O)c2ccc(OC(F)F)cc2)cc1OC.
What is the InChIKey of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
The InChIKey is KGFRMGDOUOUIKA-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20F2O6/c1-4-26-16-10-7-14(11-17(16)25-3)19(24)27-12(2)18(23)13-5-8-15(9-6-13)28-20(21)22/h5-12,20H,4H2,1-3H3/t12-/m1/s1.
What are the key properties of [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate?
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate has a molecular weight of 394.37 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate is sourced from PubChem (CID 7811254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).