(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol

C13H19ClO3 — CID 63364452

IUPAC(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
SMILESCC(C)OCCOc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C13H19ClO3/c1-9(2)16-6-7-17-13-5-4-11(14)8-12(13)10(3)15/h4-5,8-10,15H,6-7H2,1-3H3/t10-/m0/s1
InChIKeyCOZZIWVAUSPXJF-JTQLQIEISA-N
MW258.74 g/mol
LogP3.20
Rot. Bonds6

About (1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol

(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol (PubChem CID 63364452) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is (1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
PubChem CID63364452
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
SMILESCC(C)OCCOc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C13H19ClO3/c1-9(2)16-6-7-17-13-5-4-11(14)8-12(13)10(3)15/h4-5,8-10,15H,6-7H2,1-3H3/t10-/m0/s1
InChIKeyCOZZIWVAUSPXJF-JTQLQIEISA-N
XLogP3.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019
(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
CID 78931460
(1R)-1-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanol
CID 55189871
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549
(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
CID 78931515
(1S)-1-(5-chloro-2-decoxyphenyl)ethanol
CID 78944253
(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol
CID 104929578
1-[5-chloro-2-(3-ethoxypropoxy)phenyl]ethanol
CID 65175757

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol (CID 63364452) is (1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol is CC(C)OCCOc1ccc(Cl)cc1[C@H](C)O.
What is the InChIKey of (1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol?
The InChIKey is COZZIWVAUSPXJF-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClO3/c1-9(2)16-6-7-17-13-5-4-11(14)8-12(13)10(3)15/h4-5,8-10,15H,6-7H2,1-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol?
(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol has a molecular weight of 258.74 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol is sourced from PubChem (CID 63364452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).