[2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate

C21H22Br2O7 — CID 101145905

IUPAC[2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate
SMILESCOc1ccc(C(Br)C(Br)C(=O)c2c(OC)cc(OC)cc2OC(C)=O)c(OC)c1
InChIInChI=1S/C21H22Br2O7/c1-11(24)30-17-10-13(27-3)9-16(29-5)18(17)21(25)20(23)19(22)14-7-6-12(26-2)8-15(14)28-4/h6-10,19-20H,1-5H3
InChIKeyYFQVCOQOQVHDGM-UHFFFAOYSA-N
MW546.21 g/mol
LogP4.73
Rot. Bonds9

About [2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate

[2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate (PubChem CID 101145905) has the molecular formula C21H22Br2O7 and a molecular weight of 546.21 g/mol. Its IUPAC name is [2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate.

Molecular Properties

Compound Name[2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate
PubChem CID101145905
Molecular FormulaC21H22Br2O7
Molecular Weight546.21 g/mol
Exact Mass543.97
IUPAC Name[2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate
SMILESCOc1ccc(C(Br)C(Br)C(=O)c2c(OC)cc(OC)cc2OC(C)=O)c(OC)c1
InChIInChI=1S/C21H22Br2O7/c1-11(24)30-17-10-13(27-3)9-16(29-5)18(17)21(25)20(23)19(22)14-7-6-12(26-2)8-15(14)28-4/h6-10,19-20H,1-5H3
InChIKeyYFQVCOQOQVHDGM-UHFFFAOYSA-N
XLogP4.73
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.21
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-bromo-2-oxoethyl)-3-methoxyphenyl] acetate
CID 174448994
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
(4R)-4-(2,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 131874680
[3-methoxy-2-(4-methoxybenzoyl)-5-methylphenyl] acetate
CID 68984989
[2-(2-acetyloxy-4-methoxybenzoyl)-5-methoxyphenyl] acetate
CID 121279078
(2,4,6-trimethoxyphenyl) acetate
CID 68597137
4-amino-4-(2,4-dimethoxyphenyl)butan-2-one
CID 116940526
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
2-(2,4-dimethoxyphenyl)-3-oxobutanenitrile
CID 18406989
2-(2,4-dimethoxyphenyl)-2-imidazol-1-ylacetic acid
CID 70309960
(1S)-1-(2,4-dimethoxyphenyl)ethanol
CID 25324308
(3,4-dimethoxyphenyl) acetate
CID 593001

Frequently Asked Questions

What is the IUPAC name of [2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate?
The IUPAC name of [2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate (CID 101145905) is [2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate.
What is the SMILES notation for [2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate?
The canonical SMILES for [2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate is COc1ccc(C(Br)C(Br)C(=O)c2c(OC)cc(OC)cc2OC(C)=O)c(OC)c1.
What is the InChIKey of [2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate?
The InChIKey is YFQVCOQOQVHDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2O7/c1-11(24)30-17-10-13(27-3)9-16(29-5)18(17)21(25)20(23)19(22)14-7-6-12(26-2)8-15(14)28-4/h6-10,19-20H,1-5H3.
What are the key properties of [2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate?
[2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate has a molecular weight of 546.21 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,3-dibromo-3-(2,4-dimethoxyphenyl)propanoyl]-3,5-dimethoxyphenyl] acetate is sourced from PubChem (CID 101145905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).