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

C22H29ClO5 — CID 118052693

IUPAC(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
SMILESCc1cc(C(C)(C)c2ccc(OC[C@@H](O)CO)cc2)ccc1OC[C@@H](O)CCl
InChIInChI=1S/C22H29ClO5/c1-15-10-17(6-9-21(15)28-13-18(25)11-23)22(2,3)16-4-7-20(8-5-16)27-14-19(26)12-24/h4-10,18-19,24-26H,11-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyNJLDNZLZBOZNAF-OALUTQOASA-N
MW408.92 g/mol
LogP3.03
Rot. Bonds10

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

(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol (PubChem CID 118052693) has the molecular formula C22H29ClO5 and a molecular weight of 408.92 g/mol. Its IUPAC name is (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
PubChem CID118052693
Molecular FormulaC22H29ClO5
Molecular Weight408.92 g/mol
Exact Mass408.17
IUPAC Name(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol
SMILESCc1cc(C(C)(C)c2ccc(OC[C@@H](O)CO)cc2)ccc1OC[C@@H](O)CCl
InChIInChI=1S/C22H29ClO5/c1-15-10-17(6-9-21(15)28-13-18(25)11-23)22(2,3)16-4-7-20(8-5-16)27-14-19(26)12-24/h4-10,18-19,24-26H,11-14H2,1-3H3/t18-,19-/m0/s1
InChIKeyNJLDNZLZBOZNAF-OALUTQOASA-N
XLogP3.03
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]-2-methylphenoxy]propane-1,2-diol
CID 118052736
(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
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
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-methyltriazol-1-yl]propan-2-ol
CID 146603278
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073
(2R)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[5-(hydroxymethyl)-3-methyl-2H-triazol-1-yl]propan-2-ol
CID 166879030
(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
CID 145119625
(2R)-1-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]-2-methylphenoxy]-3-[4-(hydroxymethyl)-5-iodotriazol-1-yl]propan-2-ol
CID 146603156

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol (CID 118052693) is (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol is Cc1cc(C(C)(C)c2ccc(OC[C@@H](O)CO)cc2)ccc1OC[C@@H](O)CCl.
What is the InChIKey of (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol?
The InChIKey is NJLDNZLZBOZNAF-OALUTQOASA-N. The full InChI is InChI=1S/C22H29ClO5/c1-15-10-17(6-9-21(15)28-13-18(25)11-23)22(2,3)16-4-7-20(8-5-16)27-14-19(26)12-24/h4-10,18-19,24-26H,11-14H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol?
(2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol has a molecular weight of 408.92 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]-3-methylphenyl]propan-2-yl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 118052693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).