(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid

C12H13BrO4 — CID 83959400

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid
SMILESCOc1cc(Br)c(/C(C)=C/C(=O)O)cc1OC
InChIInChI=1S/C12H13BrO4/c1-7(4-12(14)15)8-5-10(16-2)11(17-3)6-9(8)13/h4-6H,1-3H3,(H,14,15)/b7-4+
InChIKeyYWJPMSMTIHPXHG-QPJJXVBHSA-N
MW301.14 g/mol
LogP2.95
Rot. Bonds4

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid

(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid (PubChem CID 83959400) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid
PubChem CID83959400
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid
SMILESCOc1cc(Br)c(/C(C)=C/C(=O)O)cc1OC
InChIInChI=1S/C12H13BrO4/c1-7(4-12(14)15)8-5-10(16-2)11(17-3)6-9(8)13/h4-6H,1-3H3,(H,14,15)/b7-4+
InChIKeyYWJPMSMTIHPXHG-QPJJXVBHSA-N
XLogP2.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
CID 142747640
3-(2-methoxy-4-methylperoxyphenyl)but-2-enoic acid
CID 175022557
methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate
CID 58781559
(E)-3-(5-tert-butyl-4-methoxy-2-methylphenyl)but-2-enoic acid
CID 82302729
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
2-bromo-N,4,5-trimethoxy-N-methylbenzamide
CID 90127344
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327007
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
1-(2-bromo-4-methoxy-5-methylphenyl)ethanone
CID 134818651
4-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethyl-4-oxobutanoic acid
CID 65298642
1-(2-bromo-4,5-dimethoxyphenyl)-2-(methylamino)ethanone
CID 117464837

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid (CID 83959400) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid is COc1cc(Br)c(/C(C)=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid?
The InChIKey is YWJPMSMTIHPXHG-QPJJXVBHSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-7(4-12(14)15)8-5-10(16-2)11(17-3)6-9(8)13/h4-6H,1-3H3,(H,14,15)/b7-4+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)but-2-enoic acid is sourced from PubChem (CID 83959400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).