[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate

C25H23F2NO4 — CID 18274566

IUPAC[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OC(F)F)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23F2NO4/c1-18(31-24(30)21-12-14-22(15-13-21)32-25(26)27)23(29)28(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,18,25H,16-17H2,1H3
InChIKeyZXMMEYVYJIYNQA-UHFFFAOYSA-N
MW439.46 g/mol
LogP5.06
Rot. Bonds9

About [1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate

[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate (PubChem CID 18274566) has the molecular formula C25H23F2NO4 and a molecular weight of 439.46 g/mol. Its IUPAC name is [1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
PubChem CID18274566
Molecular FormulaC25H23F2NO4
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
SMILESCC(OC(=O)c1ccc(OC(F)F)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23F2NO4/c1-18(31-24(30)21-12-14-22(15-13-21)32-25(26)27)23(29)28(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,18,25H,16-17H2,1H3
InChIKeyZXMMEYVYJIYNQA-UHFFFAOYSA-N
XLogP5.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.46
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624891
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290998
[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(cyclopropanecarbonylamino)benzoate
CID 46792741
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
[(2R)-1-amino-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 2612532
(1-amino-1-oxopropan-2-yl) 4-(difluoromethoxy)benzoate
CID 18076582
[1-(dibenzylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 42972459
4-O-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 42898779
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 55319467
[1-(dimethylamino)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 55392511
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 5-methylthiophene-2-carboxylate
CID 2098366
[1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 16522527

Frequently Asked Questions

What is the IUPAC name of [1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate (CID 18274566) is [1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate is CC(OC(=O)c1ccc(OC(F)F)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
The InChIKey is ZXMMEYVYJIYNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO4/c1-18(31-24(30)21-12-14-22(15-13-21)32-25(26)27)23(29)28(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15,18,25H,16-17H2,1H3.
What are the key properties of [1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate?
[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate has a molecular weight of 439.46 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 18274566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).