[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate

C21H22O9 — CID 3910896

IUPAC[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)COC(=O)c2cccc(OC)c2OC)c1OC
InChIInChI=1S/C21H22O9/c1-25-16-9-5-7-14(18(16)27-3)20(23)29-11-13(22)12-30-21(24)15-8-6-10-17(26-2)19(15)28-4/h5-10H,11-12H2,1-4H3
InChIKeySDPMKDRPRHLYQO-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.30
Rot. Bonds10

About [3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate

[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate (PubChem CID 3910896) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is [3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
PubChem CID3910896
Molecular FormulaC21H22O9
Molecular Weight418.40 g/mol
Exact Mass418.13
IUPAC Name[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)COC(=O)c2cccc(OC)c2OC)c1OC
InChIInChI=1S/C21H22O9/c1-25-16-9-5-7-14(18(16)27-3)20(23)29-11-13(22)12-30-21(24)15-8-6-10-17(26-2)19(15)28-4/h5-10H,11-12H2,1-4H3
InChIKeySDPMKDRPRHLYQO-UHFFFAOYSA-N
XLogP2.30
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,3-dimethoxybenzoate
CID 2358791
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2,3-dimethoxybenzoate
CID 139804909
[2-(4-methoxyanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503626
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203446
[2-(3-methylbutylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528100
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203453
[2-(cyclohexylamino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503827
[2-(4-carbamoylanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503755
ethyl 2-ethoxy-3-methoxybenzoate
CID 82186199
2,3-dimethoxybenzamide;hydrate
CID 141005510
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503895

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate?
The IUPAC name of [3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate (CID 3910896) is [3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)COC(=O)c2cccc(OC)c2OC)c1OC.
What is the InChIKey of [3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate?
The InChIKey is SDPMKDRPRHLYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O9/c1-25-16-9-5-7-14(18(16)27-3)20(23)29-11-13(22)12-30-21(24)15-8-6-10-17(26-2)19(15)28-4/h5-10H,11-12H2,1-4H3.
What are the key properties of [3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate?
[3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate has a molecular weight of 418.40 g/mol, XLogP of 2.30, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dimethoxybenzoyl)oxy-2-oxopropyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 3910896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).