[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate

C22H23BrFNO7 — CID 142770150

IUPAC[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate
SMILESCO/N=C/C(F)C(OC(=O)c1ccc(OC)cc1)C(Br)COC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H23BrFNO7/c1-28-16-8-4-14(5-9-16)21(26)31-13-18(23)20(19(24)12-25-30-3)32-22(27)15-6-10-17(29-2)11-7-15/h4-12,18-20H,13H2,1-3H3/b25-12+
InChIKeyLVKWMAWXWGKPJE-BRJLIKDPSA-N
MW512.33 g/mol
LogP3.82
Rot. Bonds11

About [(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate

[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate (PubChem CID 142770150) has the molecular formula C22H23BrFNO7 and a molecular weight of 512.33 g/mol. Its IUPAC name is [(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate
PubChem CID142770150
Molecular FormulaC22H23BrFNO7
Molecular Weight512.33 g/mol
Exact Mass511.06
IUPAC Name[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate
SMILESCO/N=C/C(F)C(OC(=O)c1ccc(OC)cc1)C(Br)COC(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H23BrFNO7/c1-28-16-8-4-14(5-9-16)21(26)31-13-18(23)20(19(24)12-25-30-3)32-22(27)15-6-10-17(29-2)11-7-15/h4-12,18-20H,13H2,1-3H3/b25-12+
InChIKeyLVKWMAWXWGKPJE-BRJLIKDPSA-N
XLogP3.82
TPSA92.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
CID 140676104
[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
CID 118688642
[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
CID 172985425
[(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118108943
[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate
CID 118688985
[2-bromo-3-(4-chlorobenzoyl)oxy-4-fluoro-5-oxopentyl] 4-chlorobenzoate
CID 118108899
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118337744
[(2S)-3-diphenoxyphosphoryloxy-2-(4-methoxybenzoyl)oxypropyl] 4-methoxybenzoate
CID 9499045
[(2S,3R,4R)-4-fluoro-5-methoxyimino-2-methyl-3-(4-nitrobenzoyl)oxypentyl] 4-nitrobenzoate;[(2R,3R,4R)-4-fluoro-5-methoxyimino-3-(4-nitrobenzoyl)oxy-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-nitrobenzoate
CID 161109553
[(1S)-1,2-dimethoxyethyl] 4-methoxybenzoate
CID 125479255
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475

Frequently Asked Questions

What is the IUPAC name of [(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate?
The IUPAC name of [(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate (CID 142770150) is [(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate.
What is the SMILES notation for [(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate?
The canonical SMILES for [(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate is CO/N=C/C(F)C(OC(=O)c1ccc(OC)cc1)C(Br)COC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate?
The InChIKey is LVKWMAWXWGKPJE-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H23BrFNO7/c1-28-16-8-4-14(5-9-16)21(26)31-13-18(23)20(19(24)12-25-30-3)32-22(27)15-6-10-17(29-2)11-7-15/h4-12,18-20H,13H2,1-3H3/b25-12+.
What are the key properties of [(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate?
[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate has a molecular weight of 512.33 g/mol, XLogP of 3.82, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate is sourced from PubChem (CID 142770150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).