(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol

C22H29ClO4 — CID 89411073

IUPAC(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
SMILESC[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)CO)cc2)cc1
InChIInChI=1S/C22H29ClO4/c1-16(12-23)14-26-20-8-4-17(5-9-20)22(2,3)18-6-10-21(11-7-18)27-15-19(25)13-24/h4-11,16,19,24-25H,12-15H2,1-3H3/t16-,19-/m1/s1
InChIKeyLLTFZOKVBINYHX-VQIMIIECSA-N
MW392.92 g/mol
LogP4.00
Rot. Bonds10

About (2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol

(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol (PubChem CID 89411073) has the molecular formula C22H29ClO4 and a molecular weight of 392.92 g/mol. Its IUPAC name is (2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
PubChem CID89411073
Molecular FormulaC22H29ClO4
Molecular Weight392.92 g/mol
Exact Mass392.18
IUPAC Name(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
SMILESC[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)CO)cc2)cc1
InChIInChI=1S/C22H29ClO4/c1-16(12-23)14-26-20-8-4-17(5-9-20)22(2,3)18-6-10-21(11-7-18)27-15-19(25)13-24/h4-11,16,19,24-25H,12-15H2,1-3H3/t16-,19-/m1/s1
InChIKeyLLTFZOKVBINYHX-VQIMIIECSA-N
XLogP4.00
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.92
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
CID 118052736
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 158124726
3-[4-[2-[4-(3-chloro-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;hydrate;hydrochloride
CID 146158255
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 90381403
3-[4-[2-[4-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59087331
2-[2-[2-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethanol
CID 90381443
actinium;3-[4-[2-[4-(2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 59110852
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 118052693
(2S)-3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol;sulfane
CID 158118472
(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 160979184
(2S)-1-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-(triazol-1-yl)propan-2-ol
CID 167545479
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-(123I)iodotriazol-1-yl]propan-2-ol
CID 162032939

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol (CID 89411073) is (2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol is C[C@H](CCl)COc1ccc(C(C)(C)c2ccc(OC[C@H](O)CO)cc2)cc1.
What is the InChIKey of (2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The InChIKey is LLTFZOKVBINYHX-VQIMIIECSA-N. The full InChI is InChI=1S/C22H29ClO4/c1-16(12-23)14-26-20-8-4-17(5-9-20)22(2,3)18-6-10-21(11-7-18)27-15-19(25)13-24/h4-11,16,19,24-25H,12-15H2,1-3H3/t16-,19-/m1/s1.
What are the key properties of (2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol?
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol has a molecular weight of 392.92 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 89411073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).