[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C20H20F2N2O4 — CID 8914933

IUPAC[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H20F2N2O4/c1-12(2)24-20(27)23-10-13-3-5-14(6-4-13)19(26)28-11-18(25)15-7-8-16(21)17(22)9-15/h3-9,12H,10-11H2,1-2H3,(H2,23,24,27)
InChIKeyOBRPVPRJBDPOOE-UHFFFAOYSA-N
MW390.39 g/mol
LogP3.21
Rot. Bonds7

About [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8914933) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8914933
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H20F2N2O4/c1-12(2)24-20(27)23-10-13-3-5-14(6-4-13)19(26)28-11-18(25)15-7-8-16(21)17(22)9-15/h3-9,12H,10-11H2,1-2H3,(H2,23,24,27)
InChIKeyOBRPVPRJBDPOOE-UHFFFAOYSA-N
XLogP3.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914880
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914898
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734839
butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 24531028
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734851
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-hydroxybenzoate
CID 2624761
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
2-(4-chlorophenoxy)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915075
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8914933) is [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is OBRPVPRJBDPOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-12(2)24-20(27)23-10-13-3-5-14(6-4-13)19(26)28-11-18(25)15-7-8-16(21)17(22)9-15/h3-9,12H,10-11H2,1-2H3,(H2,23,24,27).
What are the key properties of [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 390.39 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8914933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).