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

C23H31ClO4 — CID 118052736

IUPAC(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCc1cc(C(C)(C)c2ccc(OC[C@@H](C)CCl)cc2)ccc1OC[C@@H](O)CO
InChIInChI=1S/C23H31ClO4/c1-16(12-24)14-27-21-8-5-18(6-9-21)23(3,4)19-7-10-22(17(2)11-19)28-15-20(26)13-25/h5-11,16,20,25-26H,12-15H2,1-4H3/t16-,20-/m0/s1
InChIKeyHLOYBSYMDXMFAP-JXFKEZNVSA-N
MW406.95 g/mol
LogP4.31
Rot. Bonds10

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

(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol (PubChem CID 118052736) has the molecular formula C23H31ClO4 and a molecular weight of 406.95 g/mol. Its IUPAC name is (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
PubChem CID118052736
Molecular FormulaC23H31ClO4
Molecular Weight406.95 g/mol
Exact Mass406.19
IUPAC Name(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
SMILESCc1cc(C(C)(C)c2ccc(OC[C@@H](C)CCl)cc2)ccc1OC[C@@H](O)CO
InChIInChI=1S/C23H31ClO4/c1-16(12-24)14-27-21-8-5-18(6-9-21)23(3,4)19-7-10-22(17(2)11-19)28-15-20(26)13-25/h5-11,16,20,25-26H,12-15H2,1-4H3/t16-,20-/m0/s1
InChIKeyHLOYBSYMDXMFAP-JXFKEZNVSA-N
XLogP4.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
(2S)-1-butoxy-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propan-2-ol
CID 118052763
(2S)-3-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol;sulfane
CID 160979184
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-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodotriazol-1-yl]propan-2-ol
CID 145119629
3-[4-[2-[4-(2,3-dihydroxypropoxy)-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]propane-1,2-diol
CID 58617979
(2S)-1-[4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-4-iodotriazol-1-yl]propan-2-ol
CID 158998138
3-[4-[2-[4-(3-chloropropoxy)-3-fluorophenyl]propan-2-yl]phenoxy]propane-1,2-diol;ethane
CID 144801589
1-[4-[2-[4-(3-chloro-2-hydroxypropoxy)-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)triazol-1-yl]propan-2-ol
CID 122418193

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol (CID 118052736) is (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol is Cc1cc(C(C)(C)c2ccc(OC[C@@H](C)CCl)cc2)ccc1OC[C@@H](O)CO.
What is the InChIKey of (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol?
The InChIKey is HLOYBSYMDXMFAP-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H31ClO4/c1-16(12-24)14-27-21-8-5-18(6-9-21)23(3,4)19-7-10-22(17(2)11-19)28-15-20(26)13-25/h5-11,16,20,25-26H,12-15H2,1-4H3/t16-,20-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol?
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol has a molecular weight of 406.95 g/mol, XLogP of 4.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol is sourced from PubChem (CID 118052736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).