2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite

C23H30ClIO5 — CID 145063173

IUPAC2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite
SMILESCC(C)(c1ccc(OCCCCl)cc1)c1ccc(OCC(O)COCCOI)cc1
InChIInChI=1S/C23H30ClIO5/c1-23(2,18-4-8-21(9-5-18)28-13-3-12-24)19-6-10-22(11-7-19)29-17-20(26)16-27-14-15-30-25/h4-11,20,26H,3,12-17H2,1-2H3
InChIKeyRZODGQVTYCYXJS-UHFFFAOYSA-N
MW548.85 g/mol
LogP5.14
Rot. Bonds14

About 2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite

2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite (PubChem CID 145063173) has the molecular formula C23H30ClIO5 and a molecular weight of 548.85 g/mol. Its IUPAC name is 2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite.

Molecular Properties

Compound Name2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite
PubChem CID145063173
Molecular FormulaC23H30ClIO5
Molecular Weight548.85 g/mol
Exact Mass548.08
IUPAC Name2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite
SMILESCC(C)(c1ccc(OCCCCl)cc1)c1ccc(OCC(O)COCCOI)cc1
InChIInChI=1S/C23H30ClIO5/c1-23(2,18-4-8-21(9-5-18)28-13-3-12-24)19-6-10-22(11-7-19)29-17-20(26)16-27-14-15-30-25/h4-11,20,26H,3,12-17H2,1-2H3
InChIKeyRZODGQVTYCYXJS-UHFFFAOYSA-N
XLogP5.14
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite
CID 145063146
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
(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 121289636
1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 90383890
1,3-bis[4-[2-[4-(2-methoxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 20661045
(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
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562891
1-[4-[2-[4-(3-butoxy-2-methoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 123282550
3-[(Z)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxyprop-1-enoxy]propyl hypoiodite
CID 144539193
1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene
CID 162566598

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite?
The IUPAC name of 2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite (CID 145063173) is 2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite.
What is the SMILES notation for 2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite?
The canonical SMILES for 2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite is CC(C)(c1ccc(OCCCCl)cc1)c1ccc(OCC(O)COCCOI)cc1.
What is the InChIKey of 2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite?
The InChIKey is RZODGQVTYCYXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClIO5/c1-23(2,18-4-8-21(9-5-18)28-13-3-12-24)19-6-10-22(11-7-19)29-17-20(26)16-27-14-15-30-25/h4-11,20,26H,3,12-17H2,1-2H3.
What are the key properties of 2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite?
2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite has a molecular weight of 548.85 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite is sourced from PubChem (CID 145063173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).