methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate

C14H19ClO4 — CID 79624639

IUPACmethyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C14H19ClO4/c1-9(16)11-7-10(15)5-6-12(11)19-8-14(2,3)13(17)18-4/h5-7,9,16H,8H2,1-4H3/t9-/m0/s1
InChIKeyCMNGWYJRQJKMDZ-VIFPVBQESA-N
MW286.76 g/mol
LogP2.97
Rot. Bonds5

About methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate

methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate (PubChem CID 79624639) has the molecular formula C14H19ClO4 and a molecular weight of 286.76 g/mol. Its IUPAC name is methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate
PubChem CID79624639
Molecular FormulaC14H19ClO4
Molecular Weight286.76 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)COc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C14H19ClO4/c1-9(16)11-7-10(15)5-6-12(11)19-8-14(2,3)13(17)18-4/h5-7,9,16H,8H2,1-4H3/t9-/m0/s1
InChIKeyCMNGWYJRQJKMDZ-VIFPVBQESA-N
XLogP2.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79624025
methyl 3-(4-bromo-2-propan-2-ylphenoxy)-2,2-dimethylpropanoate
CID 113302849
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-pentan-3-ylacetamide
CID 63364503
(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
CID 78931515
2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 78931610
methyl 4-amino-4-(2,5-dichlorophenyl)-2,2-dimethylbutanoate
CID 65297367
3-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-methylpropanamide
CID 63364651
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019
(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
CID 78931460
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate (CID 79624639) is methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate is COC(=O)C(C)(C)COc1ccc(Cl)cc1[C@H](C)O.
What is the InChIKey of methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate?
The InChIKey is CMNGWYJRQJKMDZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19ClO4/c1-9(16)11-7-10(15)5-6-12(11)19-8-14(2,3)13(17)18-4/h5-7,9,16H,8H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate?
methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate has a molecular weight of 286.76 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2,2-dimethylpropanoate is sourced from PubChem (CID 79624639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).