[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate

C27H30O10 — CID 163099880

IUPAC[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate
SMILESCOc1cc(OC)c(Oc2cc(OC)c(-c3c(OC)cc(OC)cc3OC)c(OC)c2)c(OC(C)=O)c1
InChIInChI=1S/C27H30O10/c1-15(28)36-24-12-17(30-3)11-23(35-8)27(24)37-18-13-21(33-6)26(22(14-18)34-7)25-19(31-4)9-16(29-2)10-20(25)32-5/h9-14H,1-8H3
InChIKeyIGMFJIALUIRSCU-UHFFFAOYSA-N
MW514.53 g/mol
LogP5.13
Rot. Bonds11

About [2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate

[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate (PubChem CID 163099880) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is [2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate
PubChem CID163099880
Molecular FormulaC27H30O10
Molecular Weight514.53 g/mol
Exact Mass514.18
IUPAC Name[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate
SMILESCOc1cc(OC)c(Oc2cc(OC)c(-c3c(OC)cc(OC)cc3OC)c(OC)c2)c(OC(C)=O)c1
InChIInChI=1S/C27H30O10/c1-15(28)36-24-12-17(30-3)11-23(35-8)27(24)37-18-13-21(33-6)26(22(14-18)34-7)25-19(31-4)9-16(29-2)10-20(25)32-5/h9-14H,1-8H3
InChIKeyIGMFJIALUIRSCU-UHFFFAOYSA-N
XLogP5.13
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trimethoxyphenyl) acetate
CID 68597137
[3-[2,6-diacetyloxy-4-(2,4,6-triacetyloxyphenoxy)phenoxy]-5-(2,4,6-triacetyloxyphenoxy)phenyl] acetate
CID 23426767
[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-[3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenoxy]phenoxy]phenyl] acetate
CID 15689630
[3-acetyloxy-5-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenoxy]phenyl] acetate
CID 3085355
(3,4,5-triacetyloxyphenyl) acetate
CID 15689628
[3,5-diacetyloxy-4-[2,4,6-triacetyloxy-3-[2,4,6-triacetyloxy-3-(2,4,6-triacetyloxyphenyl)phenyl]phenyl]phenyl] acetate
CID 23428250
[3-acetyloxy-2-[3,5-diacetyloxy-2-(3,5-diacetyloxyphenoxy)phenoxy]-4-[2,4-diacetyloxy-6-(2,4,6-triacetyloxyphenoxy)phenoxy]phenyl] acetate
CID 162945206
(4-methoxy-2,6-dimethylphenyl) acetate
CID 11816390
(3,4-dimethoxyphenyl) acetate
CID 593001
2-acetyloxy-6-fluoro-4-methoxybenzoic acid
CID 18183431
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
[3,5-dimethoxy-2-[1-(4-methoxyphenyl)-2-oxopropyl]phenyl] acetate
CID 70287614

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate?
The IUPAC name of [2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate (CID 163099880) is [2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate.
What is the SMILES notation for [2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate?
The canonical SMILES for [2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate is COc1cc(OC)c(Oc2cc(OC)c(-c3c(OC)cc(OC)cc3OC)c(OC)c2)c(OC(C)=O)c1.
What is the InChIKey of [2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate?
The InChIKey is IGMFJIALUIRSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O10/c1-15(28)36-24-12-17(30-3)11-23(35-8)27(24)37-18-13-21(33-6)26(22(14-18)34-7)25-19(31-4)9-16(29-2)10-20(25)32-5/h9-14H,1-8H3.
What are the key properties of [2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate?
[2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate has a molecular weight of 514.53 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-dimethoxy-4-(2,4,6-trimethoxyphenyl)phenoxy]-3,5-dimethoxyphenyl] acetate is sourced from PubChem (CID 163099880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).