(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

C10H9BrO4 — CID 735789

IUPAC(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(Br)c1O
InChIInChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+
InChIKeyNGBVBJQUJJKRGF-NSCUHMNNSA-N
MW273.08 g/mol
LogP2.26
Rot. Bonds3

About (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid

(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid (PubChem CID 735789) has the molecular formula C10H9BrO4 and a molecular weight of 273.08 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
PubChem CID735789
Molecular FormulaC10H9BrO4
Molecular Weight273.08 g/mol
Exact Mass271.97
IUPAC Name(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)cc(Br)c1O
InChIInChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+
InChIKeyNGBVBJQUJJKRGF-NSCUHMNNSA-N
XLogP2.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.08
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal
CID 79331501
3-[3-(5-formyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 162923726
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 19618045
(E)-3-[4-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-3,5-dimethoxyphenyl]prop-2-enoic acid
CID 174575354
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 8019492
[2-(dimethylamino)-2-oxoethyl] (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 8655936
3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)prop-2-enoic acid
CID 69212456
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-(2,4-difluorophenyl)prop-2-en-1-one
CID 7945623
3-[3-(4-bromobut-1-enyl)-4-hydroxy-5-methoxyphenyl]prop-2-enoic acid
CID 170498399
4-(2-carboxyethenyl)-2-hydroxy-6-methoxyphenolate
CID 54725791
3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 57362942

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid (CID 735789) is (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid is COc1cc(/C=C/C(=O)O)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
The InChIKey is NGBVBJQUJJKRGF-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H9BrO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)/b3-2+.
What are the key properties of (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid?
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid has a molecular weight of 273.08 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 735789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).