[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate

C20H19BrF3NO5 — CID 42973698

IUPAC[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C20H19BrF3NO5/c1-4-7-29-18-12(21)8-11(9-15(18)28-3)20(27)30-10(2)19(26)25-14-6-5-13(22)16(23)17(14)24/h5-6,8-10H,4,7H2,1-3H3,(H,25,26)
InChIKeyJYPXVJLHQXFTQZ-UHFFFAOYSA-N
MW490.27 g/mol
LogP4.85
Rot. Bonds8

About [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate

[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 42973698) has the molecular formula C20H19BrF3NO5 and a molecular weight of 490.27 g/mol. Its IUPAC name is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID42973698
Molecular FormulaC20H19BrF3NO5
Molecular Weight490.27 g/mol
Exact Mass489.04
IUPAC Name[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C20H19BrF3NO5/c1-4-7-29-18-12(21)8-11(9-15(18)28-3)20(27)30-10(2)19(26)25-14-6-5-13(22)16(23)17(14)24/h5-6,8-10H,4,7H2,1-3H3,(H,25,26)
InChIKeyJYPXVJLHQXFTQZ-UHFFFAOYSA-N
XLogP4.85
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.27
LogP ≤ 54.85
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

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42969701
3-bromo-5-methoxy-4-propoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 35865220
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-methoxy-4-propoxybenzoate
CID 7278224
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014447
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 43014449
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 42968015
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 4-propoxybenzoate
CID 7211777
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 46794748
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
3-bromo-N-(2,4-difluorophenyl)-5-methoxy-4-propoxybenzamide
CID 4814298

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate (CID 42973698) is [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OC(C)C(=O)Nc2ccc(F)c(F)c2F)cc1OC.
What is the InChIKey of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is JYPXVJLHQXFTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3NO5/c1-4-7-29-18-12(21)8-11(9-15(18)28-3)20(27)30-10(2)19(26)25-14-6-5-13(22)16(23)17(14)24/h5-6,8-10H,4,7H2,1-3H3,(H,25,26).
What are the key properties of [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate?
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 490.27 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 42973698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).