3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol

C14H21ClO3 — CID 163660094

IUPAC3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol
SMILESCCC(O)(CC)Oc1c(Cl)cccc1[C@@H](C)CO
InChIInChI=1S/C14H21ClO3/c1-4-14(17,5-2)18-13-11(10(3)9-16)7-6-8-12(13)15/h6-8,10,16-17H,4-5,9H2,1-3H3/t10-/m0/s1
InChIKeyITQPXDYCYXNMHM-JTQLQIEISA-N
MW272.77 g/mol
LogP3.32
Rot. Bonds6

About 3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol

3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol (PubChem CID 163660094) has the molecular formula C14H21ClO3 and a molecular weight of 272.77 g/mol. Its IUPAC name is 3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol.

Molecular Properties

Compound Name3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol
PubChem CID163660094
Molecular FormulaC14H21ClO3
Molecular Weight272.77 g/mol
Exact Mass272.12
IUPAC Name3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol
SMILESCCC(O)(CC)Oc1c(Cl)cccc1[C@@H](C)CO
InChIInChI=1S/C14H21ClO3/c1-4-14(17,5-2)18-13-11(10(3)9-16)7-6-8-12(13)15/h6-8,10,16-17H,4-5,9H2,1-3H3/t10-/m0/s1
InChIKeyITQPXDYCYXNMHM-JTQLQIEISA-N
XLogP3.32
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 53.32
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

2-(2-methoxy-3-propan-2-ylphenyl)propan-1-ol
CID 117297911
3-chloro-6-(1-hydroxypropan-2-yl)-2-methoxyphenol
CID 117308708
2-ethyl-6-(1-hydroxypropan-2-yl)phenol
CID 117278483
3-[1-(2-chlorophenyl)-3-hydroxypropan-2-yl]oxypentan-3-ol
CID 129084836
2-amino-2-(3-chloro-2-methoxyphenyl)ethanol
CID 82608026
2-(4-chloro-1-benzofuran-3-yl)propan-1-ol
CID 117119144
2-(4-chloro-1-benzothiophen-3-yl)propan-1-ol
CID 117119273
2-phthalazin-5-ylpropan-1-ol
CID 117281159
1-(3-chloro-2-ethoxyphenyl)ethanamine;hydrochloride
CID 163284852
3-[[2-chloro-6-(hydroxymethyl)phenoxy]methyl]pentan-3-ol
CID 114494489
2-(2-methoxy-3-methylsulfonylphenyl)propan-1-ol
CID 117362805
1-(2,3-dichlorophenyl)-2-methylbutane-1,2-diol
CID 103448708

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol?
The IUPAC name of 3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol (CID 163660094) is 3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol.
What is the SMILES notation for 3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol?
The canonical SMILES for 3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol is CCC(O)(CC)Oc1c(Cl)cccc1[C@@H](C)CO.
What is the InChIKey of 3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol?
The InChIKey is ITQPXDYCYXNMHM-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21ClO3/c1-4-14(17,5-2)18-13-11(10(3)9-16)7-6-8-12(13)15/h6-8,10,16-17H,4-5,9H2,1-3H3/t10-/m0/s1.
What are the key properties of 3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol?
3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol has a molecular weight of 272.77 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-6-[(2R)-1-hydroxypropan-2-yl]phenoxy]pentan-3-ol is sourced from PubChem (CID 163660094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).