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

C12H11BrO5 — CID 64717125

IUPAC(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1cc(Br)c(C(=O)/C=C/C(=O)O)cc1OC
InChIInChI=1S/C12H11BrO5/c1-17-10-5-7(8(13)6-11(10)18-2)9(14)3-4-12(15)16/h3-6H,1-2H3,(H,15,16)/b4-3+
InChIKeyLUZOQGDSUMVWAK-ONEGZZNKSA-N
MW315.12 g/mol
LogP2.29
Rot. Bonds5

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

(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid (PubChem CID 64717125) has the molecular formula C12H11BrO5 and a molecular weight of 315.12 g/mol. Its IUPAC name is (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
PubChem CID64717125
Molecular FormulaC12H11BrO5
Molecular Weight315.12 g/mol
Exact Mass313.98
IUPAC Name(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid
SMILESCOc1cc(Br)c(C(=O)/C=C/C(=O)O)cc1OC
InChIInChI=1S/C12H11BrO5/c1-17-10-5-7(8(13)6-11(10)18-2)9(14)3-4-12(15)16/h3-6H,1-2H3,(H,15,16)/b4-3+
InChIKeyLUZOQGDSUMVWAK-ONEGZZNKSA-N
XLogP2.29
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoate
CID 58781559
(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
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
4-(2-methoxy-5-methylphenyl)-4-oxobut-2-enoic acid
CID 77055045
1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
CID 142747640
1-(2-bromo-4,5-dimethoxyphenyl)pentan-1-one
CID 43161105
(E)-4-(2,3-dichloro-4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 82551153
2-bromo-N,4,5-trimethoxy-N-methylbenzamide
CID 90127344
CID 131885797
CID 131885797
2-[2-(2-bromo-4,5-dimethoxyphenyl)-2-oxoethoxy]acetic acid
CID 61327007
1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid
CID 163912227

Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid (CID 64717125) is (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid is COc1cc(Br)c(C(=O)/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid?
The InChIKey is LUZOQGDSUMVWAK-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11BrO5/c1-17-10-5-7(8(13)6-11(10)18-2)9(14)3-4-12(15)16/h3-6H,1-2H3,(H,15,16)/b4-3+.
What are the key properties of (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid?
(E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid has a molecular weight of 315.12 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-bromo-4,5-dimethoxyphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 64717125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).