[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate

C23H17F4NO4 — CID 42973466

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESCC(OC(=O)c1ccccc1OCc1ccc(F)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C23H17F4NO4/c1-13(22(29)28-18-11-10-17(25)20(26)21(18)27)32-23(30)16-4-2-3-5-19(16)31-12-14-6-8-15(24)9-7-14/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyHNUBLLBOUSSHQH-UHFFFAOYSA-N
MW447.38 g/mol
LogP5.01
Rot. Bonds7

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 42973466) has the molecular formula C23H17F4NO4 and a molecular weight of 447.38 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
PubChem CID42973466
Molecular FormulaC23H17F4NO4
Molecular Weight447.38 g/mol
Exact Mass447.11
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESCC(OC(=O)c1ccccc1OCc1ccc(F)cc1)C(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C23H17F4NO4/c1-13(22(29)28-18-11-10-17(25)20(26)21(18)27)32-23(30)16-4-2-3-5-19(16)31-12-14-6-8-15(24)9-7-14/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyHNUBLLBOUSSHQH-UHFFFAOYSA-N
XLogP5.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.38
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609608
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 43014307
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxybenzoate
CID 7484915
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 26920083
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-phenylmethoxybenzoate
CID 16522887
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-ethylsulfanylbenzoate
CID 8658611
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 16530388
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-hydroxy-3-methylbenzoate
CID 7840536
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(methanesulfonamido)benzoate
CID 16519183
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-phenylmethoxybenzoate
CID 2605864
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 8913382
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 1H-indole-3-carboxylate
CID 7493005

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate (CID 42973466) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate is CC(OC(=O)c1ccccc1OCc1ccc(F)cc1)C(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is HNUBLLBOUSSHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4NO4/c1-13(22(29)28-18-11-10-17(25)20(26)21(18)27)32-23(30)16-4-2-3-5-19(16)31-12-14-6-8-15(24)9-7-14/h2-11,13H,12H2,1H3,(H,28,29).
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 447.38 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 42973466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).