[2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate

C22H25BrO6 — CID 59918069

IUPAC[2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate
SMILESCCCOc1c(OC)cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c1OC(C)=O
InChIInChI=1S/C22H25BrO6/c1-7-10-28-21-17(27-6)11-12(2)18(22(21)29-14(4)24)20(25)19-13(3)15(23)8-9-16(19)26-5/h8-9,11H,7,10H2,1-6H3
InChIKeyIJWOXWCBXFQIPM-UHFFFAOYSA-N
MW465.34 g/mol
LogP5.03
Rot. Bonds8

About [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate

[2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate (PubChem CID 59918069) has the molecular formula C22H25BrO6 and a molecular weight of 465.34 g/mol. Its IUPAC name is [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate.

Molecular Properties

Compound Name[2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate
PubChem CID59918069
Molecular FormulaC22H25BrO6
Molecular Weight465.34 g/mol
Exact Mass464.08
IUPAC Name[2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate
SMILESCCCOc1c(OC)cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c1OC(C)=O
InChIInChI=1S/C22H25BrO6/c1-7-10-28-21-17(27-6)11-12(2)18(22(21)29-14(4)24)20(25)19-13(3)15(23)8-9-16(19)26-5/h8-9,11H,7,10H2,1-6H3
InChIKeyIJWOXWCBXFQIPM-UHFFFAOYSA-N
XLogP5.03
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromo-6-methoxy-2-methylphenyl)-[2-(hydroxymethyl)-3,4-dimethoxy-6-methylphenyl]methanone
CID 90867708
(3-bromo-2-methoxy-6-methylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 18185404
6-bromo-3-methoxy-2-propoxybenzoic acid
CID 66528880
(3-bromo-2,6-dimethoxyphenyl) acetate
CID 91102883
[3-methyl-2-(2,3,4-trimethoxy-6-methylbenzoyl)phenyl] acetate
CID 22671378
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
(3-methoxy-2,6-dimethylphenyl)-(2,3,4-trimethoxy-6-methylphenyl)methanone
CID 22671386
(3-bromo-2,6-dimethylphenyl) acetate
CID 154301591
ethyl 2-oxo-2-(2,3,6-trimethyl-4-propoxyphenyl)acetate
CID 82552592
(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate
CID 149158265
1-bromo-3-methoxy-5-methyl-2-propoxybenzene
CID 19887974
3-bromo-N-(3,4-dimethylphenyl)-5-methoxy-4-propoxybenzamide
CID 5030458

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate?
The IUPAC name of [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate (CID 59918069) is [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate.
What is the SMILES notation for [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate?
The canonical SMILES for [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate is CCCOc1c(OC)cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c1OC(C)=O.
What is the InChIKey of [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate?
The InChIKey is IJWOXWCBXFQIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrO6/c1-7-10-28-21-17(27-6)11-12(2)18(22(21)29-14(4)24)20(25)19-13(3)15(23)8-9-16(19)26-5/h8-9,11H,7,10H2,1-6H3.
What are the key properties of [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate?
[2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate has a molecular weight of 465.34 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-6-methoxy-2-methylbenzoyl)-5-methoxy-3-methyl-6-propoxyphenyl] acetate is sourced from PubChem (CID 59918069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).