[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate

C20H22O6 — CID 22671378

IUPAC[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate
SMILESCOc1cc(C)c(C(=O)c2c(C)cccc2OC(C)=O)c(OC)c1OC
InChIInChI=1S/C20H22O6/c1-11-8-7-9-14(26-13(3)21)16(11)18(22)17-12(2)10-15(23-4)19(24-5)20(17)25-6/h7-10H,1-6H3
InChIKeyBQVGIWDSOHVKIU-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.49
Rot. Bonds6

About [3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate

[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate (PubChem CID 22671378) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate.

Molecular Properties

Compound Name[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate
PubChem CID22671378
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate
SMILESCOc1cc(C)c(C(=O)c2c(C)cccc2OC(C)=O)c(OC)c1OC
InChIInChI=1S/C20H22O6/c1-11-8-7-9-14(26-13(3)21)16(11)18(22)17-12(2)10-15(23-4)19(24-5)20(17)25-6/h7-10H,1-6H3
InChIKeyBQVGIWDSOHVKIU-UHFFFAOYSA-N
XLogP3.49
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-bromo-2-methoxy-6-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 18185404
(3-methoxy-2,6-dimethylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 22671386
(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)-(2,6-dimethylphenyl)methanone
CID 22719952
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
(2,6-dimethyl-3-nitrophenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 22671380
benzoyl bromide;phenyl-(2,3,4-trimethoxy-6-methylphenyl)methanone;1,2,3-trimethoxy-5-methylbenzene
CID 158614208
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
(2-chloro-6-methoxyphenyl)-(3,4-dimethoxy-6-methyl-2-phenylmethoxyphenyl)methanone
CID 15430946
(2,3-dimethoxy-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 135037831
(2,6-dimethoxyphenyl)-(2,3,4,6-tetramethylphenyl)methanone
CID 172752328

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate?
The IUPAC name of [3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate (CID 22671378) is [3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate.
What is the SMILES notation for [3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate?
The canonical SMILES for [3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate is COc1cc(C)c(C(=O)c2c(C)cccc2OC(C)=O)c(OC)c1OC.
What is the InChIKey of [3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate?
The InChIKey is BQVGIWDSOHVKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O6/c1-11-8-7-9-14(26-13(3)21)16(11)18(22)17-12(2)10-15(23-4)19(24-5)20(17)25-6/h7-10H,1-6H3.
What are the key properties of [3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate?
[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate has a molecular weight of 358.39 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate is sourced from PubChem (CID 22671378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).