(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

C39H39Br2Cl4F2NO6 — CID 158671706

IUPAC(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
SMILESCON=C[C@@H](F)[C@H](OCc1ccc(Cl)cc1)[C@@H](Br)COCc1ccc(Cl)cc1.O=C[C@@H](F)[C@H](OCc1ccc(Cl)cc1)[C@@H](Br)COCc1ccc(Cl)cc1
InChIInChI=1S/C20H21BrCl2FNO3.C19H18BrCl2FO3/c1-26-25-10-19(24)20(28-12-15-4-8-17(23)9-5-15)18(21)13-27-11-14-2-6-16(22)7-3-14;20-17(12-25-10-13-1-5-15(21)6-2-13)19(18(23)9-24)26-11-14-3-7-16(22)8-4-14/h2-10,18-20H,11-13H2,1H3;1-9,17-19H,10-12H2/t18-,19+,20+;17-,18+,19+/m00/s1
InChIKeyIEALAOZJXNGVQZ-LGMBSDMGSA-N
MW957.36 g/mol
LogP11.23
Rot. Bonds21

About (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

(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 (PubChem CID 158671706) has the molecular formula C39H39Br2Cl4F2NO6 and a molecular weight of 957.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158671706
Molecular FormulaC39H39Br2Cl4F2NO6
Molecular Weight957.36 g/mol
Exact Mass952.99
IUPAC Name(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
SMILESCON=C[C@@H](F)[C@H](OCc1ccc(Cl)cc1)[C@@H](Br)COCc1ccc(Cl)cc1.O=C[C@@H](F)[C@H](OCc1ccc(Cl)cc1)[C@@H](Br)COCc1ccc(Cl)cc1
InChIInChI=1S/C20H21BrCl2FNO3.C19H18BrCl2FO3/c1-26-25-10-19(24)20(28-12-15-4-8-17(23)9-5-15)18(21)13-27-11-14-2-6-16(22)7-3-14;20-17(12-25-10-13-1-5-15(21)6-2-13)19(18(23)9-24)26-11-14-3-7-16(22)8-4-14/h2-10,18-20H,11-13H2,1H3;1-9,17-19H,10-12H2/t18-,19+,20+;17-,18+,19+/m00/s1
InChIKeyIEALAOZJXNGVQZ-LGMBSDMGSA-N
XLogP11.23
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.36
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CON=C[C@@H](F)[C@H](OCc1ccc(Cl)cc1)[C@@H](Br)COCc1ccc(Cl)cc1.O=C[C@@H](F)[C@H](OCc1ccc(Cl)cc1)[C@@H](Br)COCc1ccc(Cl)cc1.
What is the InChIKey of (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?
The InChIKey is IEALAOZJXNGVQZ-LGMBSDMGSA-N. The full InChI is InChI=1S/C20H21BrCl2FNO3.C19H18BrCl2FO3/c1-26-25-10-19(24)20(28-12-15-4-8-17(23)9-5-15)18(21)13-27-11-14-2-6-16(22)7-3-14;20-17(12-25-10-13-1-5-15(21)6-2-13)19(18(23)9-24)26-11-14-3-7-16(22)8-4-14/h2-10,18-20H,11-13H2,1H3;1-9,17-19H,10-12H2/t18-,19+,20+;17-,18+,19+/m00/s1.
What are the key properties of (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?
(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 has a molecular weight of 957.36 g/mol, XLogP of 11.23, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158671706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).