methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate

C19H19BrO6 — CID 141101401

IUPACmethyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate
SMILESCOCOC(C(=O)OC)c1c(Br)cccc1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H19BrO6/c1-23-11-26-18(19(22)25-3)16-14(5-4-6-15(16)20)17(21)12-7-9-13(24-2)10-8-12/h4-10,18H,11H2,1-3H3
InChIKeyXBAIIIBZKCXISK-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.52
Rot. Bonds8

About methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate

methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate (PubChem CID 141101401) has the molecular formula C19H19BrO6 and a molecular weight of 423.26 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate
PubChem CID141101401
Molecular FormulaC19H19BrO6
Molecular Weight423.26 g/mol
Exact Mass422.04
IUPAC Namemethyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate
SMILESCOCOC(C(=O)OC)c1c(Br)cccc1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C19H19BrO6/c1-23-11-26-18(19(22)25-3)16-14(5-4-6-15(16)20)17(21)12-7-9-13(24-2)10-8-12/h4-10,18H,11H2,1-3H3
InChIKeyXBAIIIBZKCXISK-UHFFFAOYSA-N
XLogP3.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-ethyl-6-(4-methoxybenzoyl)phenyl]-2-methoxyacetate
CID 141101425
methyl 2-amino-3-(4-methoxybenzoyl)benzoate
CID 18694348
(4-methoxyphenyl)-(2-propan-2-ylphenyl)methanone
CID 23404431
2H-benzotriazol-4-yl-(4-methoxyphenyl)methanone
CID 152779914
2-[2-(4-methoxybenzoyl)phenyl]acetic acid
CID 15621221
2-(4-methoxybenzoyl)benzoyl chloride
CID 13352630
(2-iodophenyl)-(4-methoxyphenyl)methanone
CID 43160499
(4-bromophenyl)-(4-methoxyphenyl)methanone
CID 794333
(4-methoxyphenyl)-[2-(sulfanylmethylsulfanyl)phenyl]methanone
CID 102300318
[2-bromo-4-(diethylamino)phenyl]-(4-methoxyphenyl)methanone
CID 23343332
(2-bromo-4-methoxyphenyl)-(4-bromophenyl)methanone
CID 60786107
N-(2,6-dibromophenyl)-4-methoxybenzohydrazide
CID 174761412

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate?
The IUPAC name of methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate (CID 141101401) is methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate.
What is the SMILES notation for methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate?
The canonical SMILES for methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate is COCOC(C(=O)OC)c1c(Br)cccc1C(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate?
The InChIKey is XBAIIIBZKCXISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrO6/c1-23-11-26-18(19(22)25-3)16-14(5-4-6-15(16)20)17(21)12-7-9-13(24-2)10-8-12/h4-10,18H,11H2,1-3H3.
What are the key properties of methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate?
methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate has a molecular weight of 423.26 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-6-(4-methoxybenzoyl)phenyl]-2-(methoxymethoxy)acetate is sourced from PubChem (CID 141101401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).