[2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate

C23H28O7 — CID 134613040

IUPAC[2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate
SMILESCOc1ccc(C)cc1OCCCC(C)(C)C(=O)OCC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C23H28O7/c1-15-6-7-20(28-4)21(10-15)29-9-5-8-23(2,3)22(27)30-14-19(26)16-11-17(24)13-18(25)12-16/h6-7,10-13,24-25H,5,8-9,14H2,1-4H3
InChIKeyBODSBCBNKNYLKR-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.03
Rot. Bonds10

About [2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate

[2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate (PubChem CID 134613040) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is [2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate.

Molecular Properties

Compound Name[2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate
PubChem CID134613040
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name[2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate
SMILESCOc1ccc(C)cc1OCCCC(C)(C)C(=O)OCC(=O)c1cc(O)cc(O)c1
InChIInChI=1S/C23H28O7/c1-15-6-7-20(28-4)21(10-15)29-9-5-8-23(2,3)22(27)30-14-19(26)16-11-17(24)13-18(25)12-16/h6-7,10-13,24-25H,5,8-9,14H2,1-4H3
InChIKeyBODSBCBNKNYLKR-UHFFFAOYSA-N
XLogP4.03
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(2-methoxy-4-methylphenoxy)-2,2-dimethylpentanimidamide
CID 65258595
(3-methyl-3-nitroso-2,4-dioxohexyl) 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 18710721
pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 176607282
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-methylbenzohydrazide
CID 54784126
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 2543120
3-(2-methoxy-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 79016754
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
CID 173009199
methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 86746388
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191512
2-methylpropyl 5-[2-methoxy-5-[(E)-2-(3-methoxyphenyl)ethenyl]phenoxy]-2,2-dimethylpentanoate
CID 53374166
methyl 3-(5-amino-2-methoxyphenoxy)-2,2-dimethylpropanoate
CID 79622855
4-(2-methoxy-4-methylphenoxy)butanimidamide
CID 24691030

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate?
The IUPAC name of [2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate (CID 134613040) is [2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate.
What is the SMILES notation for [2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate?
The canonical SMILES for [2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate is COc1ccc(C)cc1OCCCC(C)(C)C(=O)OCC(=O)c1cc(O)cc(O)c1.
What is the InChIKey of [2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate?
The InChIKey is BODSBCBNKNYLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7/c1-15-6-7-20(28-4)21(10-15)29-9-5-8-23(2,3)22(27)30-14-19(26)16-11-17(24)13-18(25)12-16/h6-7,10-13,24-25H,5,8-9,14H2,1-4H3.
What are the key properties of [2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate?
[2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate has a molecular weight of 416.47 g/mol, XLogP of 4.03, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dihydroxyphenyl)-2-oxoethyl] 5-(2-methoxy-5-methylphenoxy)-2,2-dimethylpentanoate is sourced from PubChem (CID 134613040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).