(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol

C13H19ClO3 — CID 104648019

IUPAC(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
SMILESCOCCCCOc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C13H19ClO3/c1-10(15)12-9-11(14)5-6-13(12)17-8-4-3-7-16-2/h5-6,9-10,15H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyLAIWJXGDHYAQBL-JTQLQIEISA-N
MW258.75 g/mol
LogP3.20
Rot. Bonds7

About (1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol

(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol (PubChem CID 104648019) has the molecular formula C13H19ClO3 and a molecular weight of 258.75 g/mol. Its IUPAC name is (1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
PubChem CID104648019
Molecular FormulaC13H19ClO3
Molecular Weight258.75 g/mol
Exact Mass258.10
IUPAC Name(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
SMILESCOCCCCOc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C13H19ClO3/c1-10(15)12-9-11(14)5-6-13(12)17-8-4-3-7-16-2/h5-6,9-10,15H,3-4,7-8H2,1-2H3/t10-/m0/s1
InChIKeyLAIWJXGDHYAQBL-JTQLQIEISA-N
XLogP3.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
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

(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
CID 78931460
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
(1S)-1-(5-chloro-2-decoxyphenyl)ethanol
CID 78944253
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
1-[5-chloro-2-(3-ethoxypropoxy)phenyl]ethanol
CID 65175757
(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63364452
(1R)-1-[5-chloro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 63364444
1-[5-chloro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 62937479
(1S)-1-[5-chloro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 78933528

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol (CID 104648019) is (1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol is COCCCCOc1ccc(Cl)cc1[C@H](C)O.
What is the InChIKey of (1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol?
The InChIKey is LAIWJXGDHYAQBL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19ClO3/c1-10(15)12-9-11(14)5-6-13(12)17-8-4-3-7-16-2/h5-6,9-10,15H,3-4,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol?
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol has a molecular weight of 258.75 g/mol, XLogP of 3.20, 7 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-(4-methoxybutoxy)phenyl]ethanol is sourced from PubChem (CID 104648019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).