[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate

C18H17ClFNO3 — CID 46859622

IUPAC[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)c(Cl)c1)NCCCc1ccccc1
InChIInChI=1S/C18H17ClFNO3/c19-15-11-14(8-9-16(15)20)18(23)24-12-17(22)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,22)
InChIKeyNVBUBWPDQKXVRN-UHFFFAOYSA-N
MW349.79 g/mol
LogP3.38
Rot. Bonds7

About [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate (PubChem CID 46859622) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
PubChem CID46859622
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate
SMILESO=C(COC(=O)c1ccc(F)c(Cl)c1)NCCCc1ccccc1
InChIInChI=1S/C18H17ClFNO3/c19-15-11-14(8-9-16(15)20)18(23)24-12-17(22)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,22)
InChIKeyNVBUBWPDQKXVRN-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.38
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

[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chlorobenzoate
CID 2504142
[2-oxo-2-(2-phenylethylamino)ethyl] 4-chlorobenzoate
CID 2714989
[2-(3-methylbutylamino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859585
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499701
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(methoxymethyl)benzoate
CID 33408284
[2-(benzylamino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 4803829
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 46860564
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 4-fluorobenzoate
CID 46860445
[2-(benzylamino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386501
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2623650
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3-fluoroanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859628

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate?
The IUPAC name of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate (CID 46859622) is [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate?
The canonical SMILES for [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate is O=C(COC(=O)c1ccc(F)c(Cl)c1)NCCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate?
The InChIKey is NVBUBWPDQKXVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-15-11-14(8-9-16(15)20)18(23)24-12-17(22)21-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,21,22).
What are the key properties of [2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate?
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-chloro-4-fluorobenzoate has a molecular weight of 349.79 g/mol, XLogP of 3.38, 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-chloro-4-fluorobenzoate is sourced from PubChem (CID 46859622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).