[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate

C22H18F7NO6 — CID 118688985

IUPAC[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate
SMILESCO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)[C@H](O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F7NO6/c1-34-30-10-16(23)18(36-20(33)13-4-8-15(9-5-13)22(27,28)29)17(31)11-35-19(32)12-2-6-14(7-3-12)21(24,25)26/h2-10,16-18,31H,11H2,1H3/b30-10-/t16-,17-,18+/m1/s1
InChIKeyVGBMHHRWQPQQDP-KLPRXCAMSA-N
MW525.37 g/mol
LogP4.44
Rot. Bonds9

About [(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate

[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate (PubChem CID 118688985) has the molecular formula C22H18F7NO6 and a molecular weight of 525.37 g/mol. Its IUPAC name is [(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate
PubChem CID118688985
Molecular FormulaC22H18F7NO6
Molecular Weight525.37 g/mol
Exact Mass525.10
IUPAC Name[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate
SMILESCO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)[C@H](O)COC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F7NO6/c1-34-30-10-16(23)18(36-20(33)13-4-8-15(9-5-13)22(27,28)29)17(31)11-35-19(32)12-2-6-14(7-3-12)21(24,25)26/h2-10,16-18,31H,11H2,1H3/b30-10-/t16-,17-,18+/m1/s1
InChIKeyVGBMHHRWQPQQDP-KLPRXCAMSA-N
XLogP4.44
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.37
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118337744
[(5E)-2-bromo-4-fluoro-3-(4-methoxybenzoyl)oxy-5-methoxyiminopentyl] 4-methoxybenzoate
CID 142770150
[(2S,3S,4R,5Z)-2-bromo-4-fluoro-5-methoxyimino-3-(naphthalene-2-carbonyloxy)pentyl] naphthalene-2-carboxylate
CID 118688642
benzyl [(1Z,2R,3R,4R)-2-fluoro-4-hydroxy-1-methoxyimino-5-phenylmethoxycarbonyloxypentan-3-yl] carbonate
CID 118147363
[(2S,3S,4R,5Z)-2-bromo-5-methoxyimino-4-methyl-3-(4-methylbenzoyl)oxypentyl] 4-methylbenzoate
CID 172985425
2-hydroxybut-3-enyl 4-(trifluoromethyl)benzoate
CID 162536715
[(2S,3S,4R,5E)-2-bromo-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118108943
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2S,4S)-4-fluoro-2-hydroxy-5-iminopentyl] 4-(trifluoromethyl)benzoate
CID 129299723

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate (CID 118688985) is [(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate is CO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc(C(F)(F)F)cc1)[C@H](O)COC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate?
The InChIKey is VGBMHHRWQPQQDP-KLPRXCAMSA-N. The full InChI is InChI=1S/C22H18F7NO6/c1-34-30-10-16(23)18(36-20(33)13-4-8-15(9-5-13)22(27,28)29)17(31)11-35-19(32)12-2-6-14(7-3-12)21(24,25)26/h2-10,16-18,31H,11H2,1H3/b30-10-/t16-,17-,18+/m1/s1.
What are the key properties of [(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate?
[(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate has a molecular weight of 525.37 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5Z)-4-fluoro-2-hydroxy-5-methoxyimino-3-[4-(trifluoromethyl)benzoyl]oxypentyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 118688985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).