[3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate

C22H20O7 — CID 138969494

IUPAC[3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate
SMILESCOc1ccc(-c2ccco2)c(OC)c1-c1c(OC(C)=O)cccc1OC(C)=O
InChIInChI=1S/C22H20O7/c1-13(23)28-18-7-5-8-19(29-14(2)24)20(18)21-17(25-3)11-10-15(22(21)26-4)16-9-6-12-27-16/h5-12H,1-4H3
InChIKeyGKSNSTGGWBPMFP-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.48
Rot. Bonds6

About [3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate

[3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate (PubChem CID 138969494) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is [3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate.

Molecular Properties

Compound Name[3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate
PubChem CID138969494
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name[3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate
SMILESCOc1ccc(-c2ccco2)c(OC)c1-c1c(OC(C)=O)cccc1OC(C)=O
InChIInChI=1S/C22H20O7/c1-13(23)28-18-7-5-8-19(29-14(2)24)20(18)21-17(25-3)11-10-15(22(21)26-4)16-9-6-12-27-16/h5-12H,1-4H3
InChIKeyGKSNSTGGWBPMFP-UHFFFAOYSA-N
XLogP4.48
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
2-(4-bromo-2-methoxy-3-methylphenyl)furan
CID 168525781
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831
7-(furan-2-yl)-4-methoxy-2,1,3-benzoxadiazole
CID 168525503
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate
CID 163467665
methyl 4-(furan-2-yl)-7-methoxy-2H-indazole-3-carboxylate
CID 168527751
1-[5-[4-(furan-2-yl)-2-methoxyphenyl]furan-2-yl]ethanone
CID 168527546
[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate
CID 163099880

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate?
The IUPAC name of [3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate (CID 138969494) is [3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate.
What is the SMILES notation for [3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate?
The canonical SMILES for [3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate is COc1ccc(-c2ccco2)c(OC)c1-c1c(OC(C)=O)cccc1OC(C)=O.
What is the InChIKey of [3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate?
The InChIKey is GKSNSTGGWBPMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-13(23)28-18-7-5-8-19(29-14(2)24)20(18)21-17(25-3)11-10-15(22(21)26-4)16-9-6-12-27-16/h5-12H,1-4H3.
What are the key properties of [3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate?
[3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate has a molecular weight of 396.40 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-2-[3-(furan-2-yl)-2,6-dimethoxyphenyl]phenyl] acetate is sourced from PubChem (CID 138969494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).