[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate

C15H14O5 — CID 71712205

IUPAC[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)cc(-c2ccc(O)c(O)c2)c1
InChIInChI=1S/C15H14O5/c1-9(16)20-13-6-11(5-12(8-13)19-2)10-3-4-14(17)15(18)7-10/h3-8,17-18H,1-2H3
InChIKeyMBYKOOXRSSWDDK-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.70
Rot. Bonds3

About [3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate

[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate (PubChem CID 71712205) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is [3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate.

Molecular Properties

Compound Name[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate
PubChem CID71712205
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate
SMILESCOc1cc(OC(C)=O)cc(-c2ccc(O)c(O)c2)c1
InChIInChI=1S/C15H14O5/c1-9(16)20-13-6-11(5-12(8-13)19-2)10-3-4-14(17)15(18)7-10/h3-8,17-18H,1-2H3
InChIKeyMBYKOOXRSSWDDK-UHFFFAOYSA-N
XLogP2.70
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-dimethoxyphenyl)-2-hydroxybenzaldehyde
CID 53220512
[4-(3,4-dihydroxyphenyl)phenyl] 4-methoxybenzoate
CID 122595867
2-[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl]ethyl hydrogen carbonate
CID 150875584
1-[4-(3,5-dimethoxyphenyl)phenyl]-3,5-dimethoxybenzene
CID 139197183
[3-(6-methoxynaphthalen-2-yl)phenyl] acetate
CID 57307184
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[3-methoxy-5-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl] acetate
CID 129303356
2-[4-[2-(3,5-diacetyloxyphenyl)ethenyl]phenyl]-4-hydroxy-3-methoxybenzoic acid
CID 68976102
(3-acetyloxy-4-hydroxyphenyl) acetate
CID 54508975
methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
CID 122191871
[5-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
2-tert-butyl-4-(4-methoxyphenyl)phenol
CID 135087141

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate?
The IUPAC name of [3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate (CID 71712205) is [3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate.
What is the SMILES notation for [3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate?
The canonical SMILES for [3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate is COc1cc(OC(C)=O)cc(-c2ccc(O)c(O)c2)c1.
What is the InChIKey of [3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate?
The InChIKey is MBYKOOXRSSWDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-9(16)20-13-6-11(5-12(8-13)19-2)10-3-4-14(17)15(18)7-10/h3-8,17-18H,1-2H3.
What are the key properties of [3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate?
[3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate has a molecular weight of 274.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydroxyphenyl)-5-methoxyphenyl] acetate is sourced from PubChem (CID 71712205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).