[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate

C20H22O8 — CID 2358791

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
SMILESCOc1cc(C(=O)COC(=O)c2cccc(OC)c2OC)cc(OC)c1OC
InChIInChI=1S/C20H22O8/c1-23-15-8-6-7-13(18(15)26-4)20(22)28-11-14(21)12-9-16(24-2)19(27-5)17(10-12)25-3/h6-10H,11H2,1-5H3
InChIKeyPQCZWLLSFZGGCF-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.77
Rot. Bonds9

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate (PubChem CID 2358791) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
PubChem CID2358791
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
SMILESCOc1cc(C(=O)COC(=O)c2cccc(OC)c2OC)cc(OC)c1OC
InChIInChI=1S/C20H22O8/c1-23-15-8-6-7-13(18(15)26-4)20(22)28-11-14(21)12-9-16(24-2)19(27-5)17(10-12)25-3/h6-10H,11H2,1-5H3
InChIKeyPQCZWLLSFZGGCF-UHFFFAOYSA-N
XLogP2.77
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
CID 3910896
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate
CID 16528099
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7042563
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-phenylquinoline-4-carboxylate
CID 23733264
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 16523381
[2-(2-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596344
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2572005
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 23990915
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate (CID 2358791) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate is COc1cc(C(=O)COC(=O)c2cccc(OC)c2OC)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate?
The InChIKey is PQCZWLLSFZGGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O8/c1-23-15-8-6-7-13(18(15)26-4)20(22)28-11-14(21)12-9-16(24-2)19(27-5)17(10-12)25-3/h6-10H,11H2,1-5H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate has a molecular weight of 390.39 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 2358791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).