[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate

C19H22O5 — CID 156506648

IUPAC[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate
SMILESCOc1ccc(OCC[C@](C)(O)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22O5/c1-19(21,14-24-18(20)15-6-4-3-5-7-15)12-13-23-17-10-8-16(22-2)9-11-17/h3-11,21H,12-14H2,1-2H3/t19-/m0/s1
InChIKeyWFUMDBPWGSBKHV-IBGZPJMESA-N
MW330.38 g/mol
LogP3.07
Rot. Bonds8

About [(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate

[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate (PubChem CID 156506648) has the molecular formula C19H22O5 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate
PubChem CID156506648
Molecular FormulaC19H22O5
Molecular Weight330.38 g/mol
Exact Mass330.15
IUPAC Name[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate
SMILESCOc1ccc(OCC[C@](C)(O)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C19H22O5/c1-19(21,14-24-18(20)15-6-4-3-5-7-15)12-13-23-17-10-8-16(22-2)9-11-17/h3-11,21H,12-14H2,1-2H3/t19-/m0/s1
InChIKeyWFUMDBPWGSBKHV-IBGZPJMESA-N
XLogP3.07
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dihydroxy-3-methylpentyl) benzoate
CID 67520822
4-(4-methoxyphenoxy)-2-methylbutan-2-ol
CID 79361726
(5-bromo-3-hydroxy-3-methylpentyl) benzoate
CID 67520597
(4-hydroxy-4-methylpentyl) 4-methoxybenzoate
CID 102099474
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
2,2,2-trihydroxyethyl benzoate
CID 150026963
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
3-methyl-1-phenoxypentan-3-ol
CID 139819683
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
1-(4-methoxyphenoxy)-2-phenylpropan-2-ol
CID 62373674
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161
4-benzoyloxy-2,2-difluoro-3-hydroxy-3-methylbutanoic acid
CID 164747547

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate?
The IUPAC name of [(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate (CID 156506648) is [(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate.
What is the SMILES notation for [(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate?
The canonical SMILES for [(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate is COc1ccc(OCC[C@](C)(O)COC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate?
The InChIKey is WFUMDBPWGSBKHV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22O5/c1-19(21,14-24-18(20)15-6-4-3-5-7-15)12-13-23-17-10-8-16(22-2)9-11-17/h3-11,21H,12-14H2,1-2H3/t19-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate?
[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate has a molecular weight of 330.38 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate is sourced from PubChem (CID 156506648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).