[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite

C21H26ClIO4 — CID 145063146

IUPAC[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite
SMILESCC(C)(c1ccc(OCCCCl)cc1)c1ccc(OC[C@H](O)COI)cc1
InChIInChI=1S/C21H26ClIO4/c1-21(2,16-4-8-19(9-5-16)25-13-3-12-22)17-6-10-20(11-7-17)26-14-18(24)15-27-23/h4-11,18,24H,3,12-15H2,1-2H3/t18-/m0/s1
InChIKeyLBCDJIHKJOSHAS-SFHVURJKSA-N
MW504.79 g/mol
LogP5.13
Rot. Bonds11

About [(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite

[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite (PubChem CID 145063146) has the molecular formula C21H26ClIO4 and a molecular weight of 504.79 g/mol. Its IUPAC name is [(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite.

Molecular Properties

Compound Name[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite
PubChem CID145063146
Molecular FormulaC21H26ClIO4
Molecular Weight504.79 g/mol
Exact Mass504.06
IUPAC Name[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite
SMILESCC(C)(c1ccc(OCCCCl)cc1)c1ccc(OC[C@H](O)COI)cc1
InChIInChI=1S/C21H26ClIO4/c1-21(2,16-4-8-19(9-5-16)25-13-3-12-22)17-6-10-20(11-7-17)26-14-18(24)15-27-23/h4-11,18,24H,3,12-15H2,1-2H3/t18-/m0/s1
InChIKeyLBCDJIHKJOSHAS-SFHVURJKSA-N
XLogP5.13
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite
CID 145063173
(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 121289636
4-[(2R)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]butyl hypoiodite
CID 144539245
4-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]sulfonylbutyl hypoiodite
CID 145063140
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 90383890
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene
CID 162566598
1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 71529487
(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89407231
3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol
CID 145382547

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite?
The IUPAC name of [(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite (CID 145063146) is [(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite.
What is the SMILES notation for [(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite?
The canonical SMILES for [(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite is CC(C)(c1ccc(OCCCCl)cc1)c1ccc(OC[C@H](O)COI)cc1.
What is the InChIKey of [(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite?
The InChIKey is LBCDJIHKJOSHAS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26ClIO4/c1-21(2,16-4-8-19(9-5-16)25-13-3-12-22)17-6-10-20(11-7-17)26-14-18(24)15-27-23/h4-11,18,24H,3,12-15H2,1-2H3/t18-/m0/s1.
What are the key properties of [(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite?
[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite has a molecular weight of 504.79 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite is sourced from PubChem (CID 145063146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).