methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate

C13H13BrO6 — CID 70193231

IUPACmethyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
SMILESCO/C=C(/Oc1ccc(Br)cc1C(=O)OC)C(=O)OC
InChIInChI=1S/C13H13BrO6/c1-17-7-11(13(16)19-3)20-10-5-4-8(14)6-9(10)12(15)18-2/h4-7H,1-3H3/b11-7+
InChIKeyASDFQFQDOKYVHC-YRNVUSSQSA-N
MW345.15 g/mol
LogP2.28
Rot. Bonds5

About methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate

methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate (PubChem CID 70193231) has the molecular formula C13H13BrO6 and a molecular weight of 345.15 g/mol. Its IUPAC name is methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
PubChem CID70193231
Molecular FormulaC13H13BrO6
Molecular Weight345.15 g/mol
Exact Mass343.99
IUPAC Namemethyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
SMILESCO/C=C(/Oc1ccc(Br)cc1C(=O)OC)C(=O)OC
InChIInChI=1S/C13H13BrO6/c1-17-7-11(13(16)19-3)20-10-5-4-8(14)6-9(10)12(15)18-2/h4-7H,1-3H3/b11-7+
InChIKeyASDFQFQDOKYVHC-YRNVUSSQSA-N
XLogP2.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate with MolForge

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Related Compounds

methyl 5-bromo-2-(4-fluorobenzoyl)oxybenzoate
CID 17339880
(4-bromo-2-methoxycarbonylphenyl) furan-2-carboxylate
CID 4289720
methyl 2-[2-(bromomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
CID 57021019
phenacyl 5-chloro-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70194027
methyl (Z)-2-(5-amino-2-methylphenoxy)-3-methoxyprop-2-enoate
CID 163608092
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594
methyl 2-(4-aminobutoxy)-5-bromobenzoate
CID 135304434
methyl 3-methoxy-2-[2-methyl-5-(4-methylphenyl)phenoxy]prop-2-enoate
CID 139879842
methyl 2-[4-chloro-2-[(2,4-dichloroanilino)carbamoyl]phenoxy]-3-methoxyprop-2-enoate
CID 54127398
dimethyl (Z)-2-(2-methoxycarbonylphenoxy)but-2-enedioate
CID 15941611
dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate
CID 71544791
5-bromo-2-(4-fluorophenoxy)benzoic acid;methyl 5-bromo-2-(4-fluorophenoxy)benzoate
CID 164969809

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The IUPAC name of methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate (CID 70193231) is methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate.
What is the SMILES notation for methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The canonical SMILES for methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate is CO/C=C(/Oc1ccc(Br)cc1C(=O)OC)C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
The InChIKey is ASDFQFQDOKYVHC-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H13BrO6/c1-17-7-11(13(16)19-3)20-10-5-4-8(14)6-9(10)12(15)18-2/h4-7H,1-3H3/b11-7+.
What are the key properties of methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate?
methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate has a molecular weight of 345.15 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate is sourced from PubChem (CID 70193231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).