3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol

C12H17ClO3 — CID 104881539

IUPAC3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol
SMILESCC(CO)COc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C12H17ClO3/c1-8(6-14)7-16-12-4-3-10(13)5-11(12)9(2)15/h3-5,8-9,14-15H,6-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyUNWDFAIWYFGCRR-GKAPJAKFSA-N
MW244.72 g/mol
LogP2.40
Rot. Bonds5

About 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol

3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol (PubChem CID 104881539) has the molecular formula C12H17ClO3 and a molecular weight of 244.72 g/mol. Its IUPAC name is 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol
PubChem CID104881539
Molecular FormulaC12H17ClO3
Molecular Weight244.72 g/mol
Exact Mass244.09
IUPAC Name3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol
SMILESCC(CO)COc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C12H17ClO3/c1-8(6-14)7-16-12-4-3-10(13)5-11(12)9(2)15/h3-5,8-9,14-15H,6-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyUNWDFAIWYFGCRR-GKAPJAKFSA-N
XLogP2.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol
CID 78931429
1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol
CID 114249646
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
CID 78931460
(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63364452
1-[4-chloro-2-(1-hydroxyethyl)phenoxy]-3-(1-methoxypropan-2-yloxy)propan-2-ol
CID 106991081
(1S)-1-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]ethanol
CID 78944605
(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
CID 78931515
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol?
The IUPAC name of 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol (CID 104881539) is 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol.
What is the SMILES notation for 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol?
The canonical SMILES for 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol is CC(CO)COc1ccc(Cl)cc1[C@H](C)O.
What is the InChIKey of 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol?
The InChIKey is UNWDFAIWYFGCRR-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H17ClO3/c1-8(6-14)7-16-12-4-3-10(13)5-11(12)9(2)15/h3-5,8-9,14-15H,6-7H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol?
3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol has a molecular weight of 244.72 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 104881539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).