4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol

C13H19ClO3 — CID 123599265

IUPAC4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol
SMILESCC(C)(O)OC(CCCO)c1ccccc1Cl
InChIInChI=1S/C13H19ClO3/c1-13(2,16)17-12(8-5-9-15)10-6-3-4-7-11(10)14/h3-4,6-7,12,15-16H,5,8-9H2,1-2H3
InChIKeyFGXZZDPJKGEIBV-UHFFFAOYSA-N
MW258.74 g/mol
LogP2.90
Rot. Bonds6

About 4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol

4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol (PubChem CID 123599265) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol.

Molecular Properties

Compound Name4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol
PubChem CID123599265
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol
SMILESCC(C)(O)OC(CCCO)c1ccccc1Cl
InChIInChI=1S/C13H19ClO3/c1-13(2,16)17-12(8-5-9-15)10-6-3-4-7-11(10)14/h3-4,6-7,12,15-16H,5,8-9H2,1-2H3
InChIKeyFGXZZDPJKGEIBV-UHFFFAOYSA-N
XLogP2.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenyl)-3-methoxypropan-1-ol
CID 105453227
(3S)-3-amino-3-(2-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 10330849
3-(2-chlorophenyl)-3-(dimethylamino)propan-1-ol
CID 83924215
1-(2-chlorophenyl)pentyl acetate
CID 141200843
(2S)-4-(2-chlorophenyl)-2-(2-hydroxypropan-2-yloxy)butan-1-ol
CID 144861800
3-(2-chlorophenyl)-4-methylpentan-1-ol
CID 82078258
[(3S)-3-(2-chlorophenyl)-5-hydroxy-2-methylpentan-2-yl] carbamate
CID 174774353
2-(2-chlorophenyl)-5-methoxy-5-methylhexan-1-ol
CID 103018095
1-(2-chlorophenyl)-2-methylbutane-1,2-diol
CID 103448576
6-[1-(2-chlorophenyl)ethyl-methylamino]hexan-1-ol
CID 113251904
1-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62978499
1-(2-amino-3-chlorophenyl)butane-1,4-diol
CID 105469278

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol?
The IUPAC name of 4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol (CID 123599265) is 4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol.
What is the SMILES notation for 4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol?
The canonical SMILES for 4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol is CC(C)(O)OC(CCCO)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol?
The InChIKey is FGXZZDPJKGEIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-13(2,16)17-12(8-5-9-15)10-6-3-4-7-11(10)14/h3-4,6-7,12,15-16H,5,8-9H2,1-2H3.
What are the key properties of 4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol?
4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol has a molecular weight of 258.74 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-4-(2-hydroxypropan-2-yloxy)butan-1-ol is sourced from PubChem (CID 123599265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).