[2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate

C18H17F2NO3 — CID 3302892

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)cc(F)c1)NCCCc1ccccc1
InChIInChI=1S/C18H17F2NO3/c19-15-9-14(10-16(20)11-15)18(23)24-12-17(22)21-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H,21,22)
InChIKeyXHGOKYXMRLILOW-UHFFFAOYSA-N
MW333.33 g/mol
LogP2.87
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate (PubChem CID 3302892) has the molecular formula C18H17F2NO3 and a molecular weight of 333.33 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate
PubChem CID3302892
Molecular FormulaC18H17F2NO3
Molecular Weight333.33 g/mol
Exact Mass333.12
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)cc(F)c1)NCCCc1ccccc1
InChIInChI=1S/C18H17F2NO3/c19-15-9-14(10-16(20)11-15)18(23)24-12-17(22)21-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H,21,22)
InChIKeyXHGOKYXMRLILOW-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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[2-(Cyclopropylamino)-2-oxoethyl] 3-fluorobenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate (CID 3302892) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate is O=C(COC(=O)c1cc(F)cc(F)c1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate?
The InChIKey is XHGOKYXMRLILOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO3/c19-15-9-14(10-16(20)11-15)18(23)24-12-17(22)21-8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H,21,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate has a molecular weight of 333.33 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-phenylpropylamino)ethyl] 3,5-difluorobenzoate is sourced from PubChem (CID 3302892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).