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

C11H11BrO4 — CID 876360

IUPAC3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(OC)c(C=CC(=O)O)cc1Br
InChIInChI=1S/C11H11BrO4/c1-15-9-6-10(16-2)8(12)5-7(9)3-4-11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyBWWHSNRSZPESIE-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.56
Rot. Bonds4

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

3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 876360) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID876360
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(OC)c(C=CC(=O)O)cc1Br
InChIInChI=1S/C11H11BrO4/c1-15-9-6-10(16-2)8(12)5-7(9)3-4-11(13)14/h3-6H,1-2H3,(H,13,14)
InChIKeyBWWHSNRSZPESIE-UHFFFAOYSA-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-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
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-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-(2-bromo-5-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171007757
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
3-[2-bromo-4-(2-hydroxyethoxy)-5-methoxyphenyl]prop-2-enoic acid
CID 57368751
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
(E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid
CID 56964356

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid (CID 876360) is 3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid is COc1cc(OC)c(C=CC(=O)O)cc1Br.
What is the InChIKey of 3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is BWWHSNRSZPESIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-15-9-6-10(16-2)8(12)5-7(9)3-4-11(13)14/h3-6H,1-2H3,(H,13,14).
What are the key properties of 3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid?
3-(5-bromo-2,4-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 3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 876360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).