(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol

C21H25ClF2O3 — CID 89406803

IUPAC(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OC[C@@H](O)CCl)cc1)c1ccc(OC[C@H](F)CF)cc1
InChIInChI=1S/C21H25ClF2O3/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)12-23)16-5-9-20(10-6-16)27-14-18(25)11-22/h3-10,17-18,25H,11-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyJKPYEGMKUDJOKA-MSOLQXFVSA-N
MW398.88 g/mol
LogP4.68
Rot. Bonds10

About (2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol

(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 89406803) has the molecular formula C21H25ClF2O3 and a molecular weight of 398.88 g/mol. Its IUPAC name is (2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
PubChem CID89406803
Molecular FormulaC21H25ClF2O3
Molecular Weight398.88 g/mol
Exact Mass398.15
IUPAC Name(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
SMILESCC(C)(c1ccc(OC[C@@H](O)CCl)cc1)c1ccc(OC[C@H](F)CF)cc1
InChIInChI=1S/C21H25ClF2O3/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)12-23)16-5-9-20(10-6-16)27-14-18(25)11-22/h3-10,17-18,25H,11-14H2,1-2H3/t17-,18+/m1/s1
InChIKeyJKPYEGMKUDJOKA-MSOLQXFVSA-N
XLogP4.68
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.88
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-3-[4-[2-[4-(3,3-difluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 71529487
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
(2S)-1-chloro-3-[4-[2-[4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 89407231
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2,2-difluoropropan-1-ol
CID 89406986
(2S)-1-chloro-3-[4-[2-(4-prop-2-ynoxyphenyl)propan-2-yl]phenoxy]propan-2-ol;sulfane
CID 161389101
1-[4-[2-[4-(3-butoxypropoxy)phenyl]propan-2-yl]phenoxy]-3-chloropropan-2-ol
CID 90383890
(2R)-1-[4-[[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]-difluoromethyl]phenoxy]-3-fluoropropan-2-ol
CID 89407084
1-fluoro-3-[4-[2-[4-(2-hydroxy-3-phosphanylpropoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 143919875
(2S)-1-[4-[2-[4-[(2R)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-ynoxypropan-2-ol
CID 66562891
1-chloro-3-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 4169196
(2R)-3-[4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]propane-1,2-diol
CID 89411073

Frequently Asked Questions

What is the IUPAC name of (2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?
The IUPAC name of (2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 89406803) is (2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol.
What is the SMILES notation for (2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?
The canonical SMILES for (2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(c1ccc(OC[C@@H](O)CCl)cc1)c1ccc(OC[C@H](F)CF)cc1.
What is the InChIKey of (2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?
The InChIKey is JKPYEGMKUDJOKA-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H25ClF2O3/c1-21(2,15-3-7-19(8-4-15)26-13-17(24)12-23)16-5-9-20(10-6-16)27-14-18(25)11-22/h3-10,17-18,25H,11-14H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?
(2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 398.88 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-chloro-3-[4-[2-[4-[(2S)-2,3-difluoropropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 89406803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).