[2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate

C21H24O9 — CID 10526141

IUPAC[2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate
SMILESCOCOc1c(OC)c(OC)c(OC(=O)c2ccc(OC)cc2)c(C(C)=O)c1OC
InChIInChI=1S/C21H24O9/c1-12(22)15-16(26-4)20(29-11-24-2)19(28-6)18(27-5)17(15)30-21(23)13-7-9-14(25-3)10-8-13/h7-10H,11H2,1-6H3
InChIKeyKYLMGVPJVIEGMP-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.13
Rot. Bonds10

About [2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate

[2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate (PubChem CID 10526141) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is [2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate
PubChem CID10526141
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Name[2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate
SMILESCOCOc1c(OC)c(OC)c(OC(=O)c2ccc(OC)cc2)c(C(C)=O)c1OC
InChIInChI=1S/C21H24O9/c1-12(22)15-16(26-4)20(29-11-24-2)19(28-6)18(27-5)17(15)30-21(23)13-7-9-14(25-3)10-8-13/h7-10H,11H2,1-6H3
InChIKeyKYLMGVPJVIEGMP-UHFFFAOYSA-N
XLogP3.13
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-4,5,6-trimethoxy-3-(methoxymethoxy)phenyl]ethanone
CID 168863304
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
methoxymethyl 4-(methoxymethoxy)benzoate
CID 142723008
(6-acetylnaphthalen-2-yl) 4-methoxybenzoate
CID 59109365
(4-methoxyphenyl) 4-(6-methoxyhexoxy)benzoate
CID 142377359
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
[4-[2-[4-[4-(methoxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(methoxymethoxy)benzoate
CID 58090351
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
1-[4-(methoxymethoxy)phenyl]ethanone;1-phenylethanone
CID 54405970
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate?
The IUPAC name of [2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate (CID 10526141) is [2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate.
What is the SMILES notation for [2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate?
The canonical SMILES for [2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate is COCOc1c(OC)c(OC)c(OC(=O)c2ccc(OC)cc2)c(C(C)=O)c1OC.
What is the InChIKey of [2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate?
The InChIKey is KYLMGVPJVIEGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O9/c1-12(22)15-16(26-4)20(29-11-24-2)19(28-6)18(27-5)17(15)30-21(23)13-7-9-14(25-3)10-8-13/h7-10H,11H2,1-6H3.
What are the key properties of [2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate?
[2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate has a molecular weight of 420.41 g/mol, XLogP of 3.13, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-3,5,6-trimethoxy-4-(methoxymethoxy)phenyl] 4-methoxybenzoate is sourced from PubChem (CID 10526141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).