methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate

C13H13BrO5 — CID 58781559

IUPACmethyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H13BrO5/c1-17-11-6-8(9(14)7-12(11)18-2)10(15)4-5-13(16)19-3/h4-7H,1-3H3/b5-4+
InChIKeyROCTTZKUMYAMJB-SNAWJCMRSA-N
MW329.15 g/mol
LogP2.38
Rot. Bonds5

About methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate

methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate (PubChem CID 58781559) has the molecular formula C13H13BrO5 and a molecular weight of 329.15 g/mol. Its IUPAC name is methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate
PubChem CID58781559
Molecular FormulaC13H13BrO5
Molecular Weight329.15 g/mol
Exact Mass327.99
IUPAC Namemethyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C/C(=O)c1cc(OC)c(OC)cc1Br
InChIInChI=1S/C13H13BrO5/c1-17-11-6-8(9(14)7-12(11)18-2)10(15)4-5-13(16)19-3/h4-7H,1-3H3/b5-4+
InChIKeyROCTTZKUMYAMJB-SNAWJCMRSA-N
XLogP2.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
CID 64717125
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid
CID 83959400
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837
methyl (E)-4-(4-methoxynaphthalen-1-yl)-4-oxobut-2-enoate
CID 82550322
1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
CID 142747640
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
2-bromo-N,4,5-trimethoxy-N-methylbenzamide
CID 90127344
methyl (E)-3-(2,4-dibromo-5-methoxyanilino)prop-2-enoate
CID 103414983
methyl (E)-4-(2,5-dimethylphenyl)-4-oxobut-2-enoate
CID 82550916
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
(2-bromo-4,5-dimethoxyphenyl)-(3-methylphenyl)methanone
CID 43161114

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate (CID 58781559) is methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate is COC(=O)/C=C/C(=O)c1cc(OC)c(OC)cc1Br.
What is the InChIKey of methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate?
The InChIKey is ROCTTZKUMYAMJB-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13BrO5/c1-17-11-6-8(9(14)7-12(11)18-2)10(15)4-5-13(16)19-3/h4-7H,1-3H3/b5-4+.
What are the key properties of methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate?
methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate has a molecular weight of 329.15 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate is sourced from PubChem (CID 58781559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).