[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate

C22H23BrFNO5 — CID 140676104

IUPAC[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
SMILESCO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](Br)COC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23BrFNO5/c1-14-4-8-16(9-5-14)21(26)29-13-18(23)20(19(24)12-25-28-3)30-22(27)17-10-6-15(2)7-11-17/h4-12,18-20H,13H2,1-3H3/b25-12-/t18-,19+,20+/m0/s1
InChIKeyBMRCUWBJUCNJDL-RDJURYAESA-N
MW480.33 g/mol
LogP4.42
Rot. Bonds9

About [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate

[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate (PubChem CID 140676104) has the molecular formula C22H23BrFNO5 and a molecular weight of 480.33 g/mol. Its IUPAC name is [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
PubChem CID140676104
Molecular FormulaC22H23BrFNO5
Molecular Weight480.33 g/mol
Exact Mass479.07
IUPAC Name[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
SMILESCO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](Br)COC(=O)c1ccc(C)cc1
InChIInChI=1S/C22H23BrFNO5/c1-14-4-8-16(9-5-14)21(26)29-13-18(23)20(19(24)12-25-28-3)30-22(27)17-10-6-15(2)7-11-17/h4-12,18-20H,13H2,1-3H3/b25-12-/t18-,19+,20+/m0/s1
InChIKeyBMRCUWBJUCNJDL-RDJURYAESA-N
XLogP4.42
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.33
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
CID 172985425
[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate
CID 142770150
[(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118108943
[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
CID 118688642
[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118337744
[(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
2,3-bis[(4-methylbenzoyl)oxy]propanoic acid;ethane
CID 143935752
[(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
[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate
CID 118337641
[(2R,3R,4R,5E)-1-carboxyoxy-4-fluoro-2-hydroxy-5-methoxyiminopentan-3-yl] hydrogen carbonate
CID 118108815
(2R,3S,4S)-4-bromo-3,5-bis[(4-chlorophenyl)methoxy]-2-fluoro-N-methoxypentan-1-imine;(2S,3S,4S)-4-bromo-3,5-bis[(4-chlorophenyl)methoxy]-2-fluoropentanal
CID 158671706

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate?
The IUPAC name of [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate (CID 140676104) is [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate.
What is the SMILES notation for [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate?
The canonical SMILES for [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate is CO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc(C)cc1)[C@@H](Br)COC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate?
The InChIKey is BMRCUWBJUCNJDL-RDJURYAESA-N. The full InChI is InChI=1S/C22H23BrFNO5/c1-14-4-8-16(9-5-14)21(26)29-13-18(23)20(19(24)12-25-28-3)30-22(27)17-10-6-15(2)7-11-17/h4-12,18-20H,13H2,1-3H3/b25-12-/t18-,19+,20+/m0/s1.
What are the key properties of [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate?
[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate has a molecular weight of 480.33 g/mol, XLogP of 4.42, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate is sourced from PubChem (CID 140676104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).