(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol

C12H17ClO3 — CID 78931460

IUPAC(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
SMILESCOCCCOc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C12H17ClO3/c1-9(14)11-8-10(13)4-5-12(11)16-7-3-6-15-2/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyMJBKKXUGCBMINU-VIFPVBQESA-N
MW244.72 g/mol
LogP2.81
Rot. Bonds6

About (1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol

(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol (PubChem CID 78931460) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is (1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
PubChem CID78931460
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
SMILESCOCCCOc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C12H17ClO3/c1-9(14)11-8-10(13)4-5-12(11)16-7-3-6-15-2/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m0/s1
InChIKeyMJBKKXUGCBMINU-VIFPVBQESA-N
XLogP2.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.81
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-(4-methoxybutoxy)phenyl]ethanol
CID 104648019
1-[5-chloro-2-(3-ethoxypropoxy)phenyl]ethanol
CID 65175757
(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-phenoxypropoxy)phenyl]ethanol
CID 62937479
(1R)-1-[5-chloro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 63364444
(1S)-1-[5-chloro-2-(3-phenoxypropoxy)phenyl]ethanol
CID 78933528
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-decoxyphenyl)ethanol
CID 78944253
1-[2-(3-methoxypropoxy)-5-methylphenyl]ethanol
CID 60925219

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol (CID 78931460) is (1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol is COCCCOc1ccc(Cl)cc1[C@H](C)O.
What is the InChIKey of (1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol?
The InChIKey is MJBKKXUGCBMINU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17ClO3/c1-9(14)11-8-10(13)4-5-12(11)16-7-3-6-15-2/h4-5,8-9,14H,3,6-7H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol?
(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol has a molecular weight of 244.72 g/mol, XLogP of 2.81, 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-(3-methoxypropoxy)phenyl]ethanol is sourced from PubChem (CID 78931460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).