(1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol

C22H22ClNO3 — CID 57172090

IUPAC(1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol
SMILESOCC(Cc1ccc(Oc2ccccn2)cc1)C[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C22H22ClNO3/c23-19-5-3-4-18(14-19)21(26)13-17(15-25)12-16-7-9-20(10-8-16)27-22-6-1-2-11-24-22/h1-11,14,17,21,25-26H,12-13,15H2/t17?,21-/m1/s1
InChIKeyJSDPSAJPUIBTBG-FBLFFUNLSA-N
MW383.88 g/mol
LogP4.80
Rot. Bonds8

About (1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol

(1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol (PubChem CID 57172090) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol
PubChem CID57172090
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name(1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol
SMILESOCC(Cc1ccc(Oc2ccccn2)cc1)C[C@@H](O)c1cccc(Cl)c1
InChIInChI=1S/C22H22ClNO3/c23-19-5-3-4-18(14-19)21(26)13-17(15-25)12-16-7-9-20(10-8-16)27-22-6-1-2-11-24-22/h1-11,14,17,21,25-26H,12-13,15H2/t17?,21-/m1/s1
InChIKeyJSDPSAJPUIBTBG-FBLFFUNLSA-N
XLogP4.80
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-chloro-2-nitrosoethyl)phenoxy]pyridine
CID 90870284
1-(3-chlorophenyl)-2-(3-pyrimidin-2-yloxyphenoxy)ethanol
CID 109416427
2-(4-chlorophenyl)-1-pyridin-2-ylethanol
CID 60798834
2-(3-chlorophenoxy)-1-(3-chlorophenyl)ethanol
CID 115766354
(1R)-1-(3-chlorophenyl)-2-[[(2R)-1-[4-[3-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]propoxy]phenyl]propan-2-yl]amino]ethanol;hydrochloride
CID 44522840
2-[(4-pyridin-2-yloxyphenyl)methyl]isoindole-1,3-dione
CID 58801143
(1R)-1-(3-chlorophenyl)-2-[1-(4-methoxyphenyl)propan-2-ylamino]ethanol
CID 70005129
(1R)-1-(3-chlorophenyl)-2-[[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-[(2R)-1-[4-[2-(2-phenylethoxy)ethoxy]phenyl]propan-2-yl]amino]ethanol
CID 54457072
(1R)-2-chloro-1-(3-chlorophenyl)ethanol
CID 10375278
1-[4-(3-chlorophenoxy)phenyl]propan-2-amine
CID 63803972
4-pyridin-2-yloxybenzenesulfonyl chloride;sulfurochloridic acid
CID 143039139
(1R,3R)-3-amino-1-(3-chlorophenyl)-4,4,4-trifluorobutan-1-ol
CID 171237874

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol?
The IUPAC name of (1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol (CID 57172090) is (1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol is OCC(Cc1ccc(Oc2ccccn2)cc1)C[C@@H](O)c1cccc(Cl)c1.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol?
The InChIKey is JSDPSAJPUIBTBG-FBLFFUNLSA-N. The full InChI is InChI=1S/C22H22ClNO3/c23-19-5-3-4-18(14-19)21(26)13-17(15-25)12-16-7-9-20(10-8-16)27-22-6-1-2-11-24-22/h1-11,14,17,21,25-26H,12-13,15H2/t17?,21-/m1/s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol?
(1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol has a molecular weight of 383.88 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-3-[(4-pyridin-2-yloxyphenyl)methyl]butane-1,4-diol is sourced from PubChem (CID 57172090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).