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

C11H11BrO4 — CID 735828

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(Br)c(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C11H11BrO4/c1-15-9-5-7(3-4-11(13)14)8(12)6-10(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKeyMSJCWIFRXCLULX-ONEGZZNKSA-N
MW287.11 g/mol
LogP2.56
Rot. Bonds4

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

(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 735828) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
PubChem CID735828
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(Br)c(/C=C/C(=O)O)cc1OC
InChIInChI=1S/C11H11BrO4/c1-15-9-5-7(3-4-11(13)14)8(12)6-10(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3+
InChIKeyMSJCWIFRXCLULX-ONEGZZNKSA-N
XLogP2.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.56
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

3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 57368751
(E)-3-[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 19617541
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 1008179
(E)-1,3-bis(2-bromo-4,5-dimethoxyphenyl)prop-2-en-1-one
CID 6000582
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enehydrazide
CID 131848176
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 57362942
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
CID 142752529
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid (CID 735828) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid is COc1cc(Br)c(/C=C/C(=O)O)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is MSJCWIFRXCLULX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-15-9-5-7(3-4-11(13)14)8(12)6-10(9)16-2/h3-6H,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 287.11 g/mol, XLogP of 2.56, 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)prop-2-enoic acid is sourced from PubChem (CID 735828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).