[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate

C20H20F3NO5 — CID 7278224

IUPAC[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C20H20F3NO5/c1-4-9-28-15-8-5-12(10-16(15)27-3)20(26)29-11(2)19(25)24-14-7-6-13(21)17(22)18(14)23/h5-8,10-11H,4,9H2,1-3H3,(H,24,25)/t11-/m1/s1
InChIKeyMNRCDGKBVAMPNK-LLVKDONJSA-N
MW411.38 g/mol
LogP4.09
Rot. Bonds8

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

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate (PubChem CID 7278224) has the molecular formula C20H20F3NO5 and a molecular weight of 411.38 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate
PubChem CID7278224
Molecular FormulaC20H20F3NO5
Molecular Weight411.38 g/mol
Exact Mass411.13
IUPAC Name[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C20H20F3NO5/c1-4-9-28-15-8-5-12(10-16(15)27-3)20(26)29-11(2)19(25)24-14-7-6-13(21)17(22)18(14)23/h5-8,10-11H,4,9H2,1-3H3,(H,24,25)/t11-/m1/s1
InChIKeyMNRCDGKBVAMPNK-LLVKDONJSA-N
XLogP4.09
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42973698
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-propoxybenzoate
CID 7211777
[1-oxo-1-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]propan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42981521
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 16544203
1-O-methyl 4-O-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] benzene-1,4-dicarboxylate
CID 7296578
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2,4,5-trimethoxybenzoate
CID 7394955
[(2R)-1-amino-1-oxopropan-2-yl] 3-methoxy-4-propoxybenzoate
CID 2600269
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-ethoxy-4-propoxybenzoate
CID 42972297
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 46617333
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 7416196

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate (CID 7278224) is [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate is CCCOc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC.
What is the InChIKey of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate?
The InChIKey is MNRCDGKBVAMPNK-LLVKDONJSA-N. The full InChI is InChI=1S/C20H20F3NO5/c1-4-9-28-15-8-5-12(10-16(15)27-3)20(26)29-11(2)19(25)24-14-7-6-13(21)17(22)18(14)23/h5-8,10-11H,4,9H2,1-3H3,(H,24,25)/t11-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate?
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate has a molecular weight of 411.38 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate is sourced from PubChem (CID 7278224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).