(1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane

C19H24Cl4O4 — CID 158468254

IUPAC(1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane
SMILESC.C[C@@H](O)[C@H](O)c1cccc(Cl)c1Cl.C[C@H](O)[C@@H](O)c1cccc(Cl)c1Cl
InChIInChI=1S/2C9H10Cl2O2.CH4/c2*1-5(12)9(13)6-3-2-4-7(10)8(6)11;/h2*2-5,9,12-13H,1H3;1H4/t2*5-,9+;/m10./s1
InChIKeyHGAJYHUOHQXMTQ-FUJYDVSXSA-N
MW458.21 g/mol
LogP5.45
Rot. Bonds4

About (1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane

(1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane (PubChem CID 158468254) has the molecular formula C19H24Cl4O4 and a molecular weight of 458.21 g/mol. Its IUPAC name is (1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane.

Molecular Properties

Compound Name(1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane
PubChem CID158468254
Molecular FormulaC19H24Cl4O4
Molecular Weight458.21 g/mol
Exact Mass456.04
IUPAC Name(1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane
SMILESC.C[C@@H](O)[C@H](O)c1cccc(Cl)c1Cl.C[C@H](O)[C@@H](O)c1cccc(Cl)c1Cl
InChIInChI=1S/2C9H10Cl2O2.CH4/c2*1-5(12)9(13)6-3-2-4-7(10)8(6)11;/h2*2-5,9,12-13H,1H3;1H4/t2*5-,9+;/m10./s1
InChIKeyHGAJYHUOHQXMTQ-FUJYDVSXSA-N
XLogP5.45
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.21
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-(2-chlorophenyl)propane-1,2-diol
CID 66634039
1-(2-chlorophenyl)propane-1,2-diol;ethane
CID 144705754
5-(2,3-dichlorophenyl)hexane-2,3-diol
CID 83924753
3-amino-1-(2,3-dichlorophenyl)propane-1,2-diol
CID 170827625
1-(2,3-dichlorophenyl)-3-methylbutan-1-ol
CID 62789609
1-(2,3-dichlorophenyl)-2-pyridin-2-ylpropan-1-ol
CID 66459713
2-(aminomethyl)-1-(2,3-dichlorophenyl)-4-methylpentan-1-ol
CID 65187721
1-(2,3-dichlorophenyl)-2,2-diethoxyethanol
CID 79495182
1-(2,3-dichlorophenyl)ethanamine chloride
CID 51371192
6-(2,3-dichlorophenyl)heptane-3,4-diol
CID 83924756
5-amino-4-(2,3-dichlorophenyl)pentan-2-ol
CID 81422224
2-(2,3-dichlorophenyl)propanenitrile
CID 69268424

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane?
The IUPAC name of (1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane (CID 158468254) is (1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane.
What is the SMILES notation for (1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane?
The canonical SMILES for (1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane is C.C[C@@H](O)[C@H](O)c1cccc(Cl)c1Cl.C[C@H](O)[C@@H](O)c1cccc(Cl)c1Cl.
What is the InChIKey of (1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane?
The InChIKey is HGAJYHUOHQXMTQ-FUJYDVSXSA-N. The full InChI is InChI=1S/2C9H10Cl2O2.CH4/c2*1-5(12)9(13)6-3-2-4-7(10)8(6)11;/h2*2-5,9,12-13H,1H3;1H4/t2*5-,9+;/m10./s1.
What are the key properties of (1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane?
(1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane has a molecular weight of 458.21 g/mol, XLogP of 5.45, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-1-(2,3-dichlorophenyl)propane-1,2-diol;(1S,2S)-1-(2,3-dichlorophenyl)propane-1,2-diol;methane is sourced from PubChem (CID 158468254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).