methyl 4-bromo-3,5-bis(ethenoxy)benzoate

C12H11BrO4 — CID 66644924

IUPACmethyl 4-bromo-3,5-bis(ethenoxy)benzoate
SMILESC=COc1cc(C(=O)OC)cc(OC=C)c1Br
InChIInChI=1S/C12H11BrO4/c1-4-16-9-6-8(12(14)15-3)7-10(11(9)13)17-5-2/h4-7H,1-2H2,3H3
InChIKeyLSBAUBWVDGHCEM-UHFFFAOYSA-N
MW299.12 g/mol
LogP3.28
Rot. Bonds5

About methyl 4-bromo-3,5-bis(ethenoxy)benzoate

methyl 4-bromo-3,5-bis(ethenoxy)benzoate (PubChem CID 66644924) has the molecular formula C12H11BrO4 and a molecular weight of 299.12 g/mol. Its IUPAC name is methyl 4-bromo-3,5-bis(ethenoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3,5-bis(ethenoxy)benzoate
PubChem CID66644924
Molecular FormulaC12H11BrO4
Molecular Weight299.12 g/mol
Exact Mass297.98
IUPAC Namemethyl 4-bromo-3,5-bis(ethenoxy)benzoate
SMILESC=COc1cc(C(=O)OC)cc(OC=C)c1Br
InChIInChI=1S/C12H11BrO4/c1-4-16-9-6-8(12(14)15-3)7-10(11(9)13)17-5-2/h4-7H,1-2H2,3H3
InChIKeyLSBAUBWVDGHCEM-UHFFFAOYSA-N
XLogP3.28
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-ethenoxybenzene-1,3-dicarboxylate
CID 130409792
methyl 4-bromo-2-ethenoxybenzoate
CID 135381779
methyl 4-bromo-3-hydroxy-5-(2-methylprop-2-enoyloxy)benzoate
CID 175115413
methyl 4-bromo-3-(hydroxymethyl)-5-methoxybenzoate
CID 67562567
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3,5-bis(methoxymethoxy)-4-prop-2-enylbenzoate
CID 59560396
methyl 3-hydroxy-4-methyl-5-prop-2-enoxybenzoate
CID 156828758
methyl 3,5-dimethoxy-4-prop-1-en-2-ylbenzoate
CID 11528794
methyl 3,5-dibromo-4-isocyanobenzoate
CID 139088496
methyl 4-bromo-3-methoxy-5-(1-triethylsilylethenyl)benzoate
CID 171118117
methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
methyl 3-bromo-4-cyano-5-methoxybenzoate
CID 131390376

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3,5-bis(ethenoxy)benzoate?
The IUPAC name of methyl 4-bromo-3,5-bis(ethenoxy)benzoate (CID 66644924) is methyl 4-bromo-3,5-bis(ethenoxy)benzoate.
What is the SMILES notation for methyl 4-bromo-3,5-bis(ethenoxy)benzoate?
The canonical SMILES for methyl 4-bromo-3,5-bis(ethenoxy)benzoate is C=COc1cc(C(=O)OC)cc(OC=C)c1Br.
What is the InChIKey of methyl 4-bromo-3,5-bis(ethenoxy)benzoate?
The InChIKey is LSBAUBWVDGHCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO4/c1-4-16-9-6-8(12(14)15-3)7-10(11(9)13)17-5-2/h4-7H,1-2H2,3H3.
What are the key properties of methyl 4-bromo-3,5-bis(ethenoxy)benzoate?
methyl 4-bromo-3,5-bis(ethenoxy)benzoate has a molecular weight of 299.12 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3,5-bis(ethenoxy)benzoate is sourced from PubChem (CID 66644924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).