5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid

C23H17BrO5 — CID 53325193

IUPAC5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2OCc2ccccc2)c1O
InChIInChI=1S/C23H17BrO5/c24-17-12-18(22(26)19(13-17)23(27)28)20(25)11-10-16-8-4-5-9-21(16)29-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H,27,28)/b11-10+
InChIKeyOMMXQRZTFPYYKK-ZHACJKMWSA-N
MW453.29 g/mol
LogP5.33
Rot. Bonds7

About 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid

5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid (PubChem CID 53325193) has the molecular formula C23H17BrO5 and a molecular weight of 453.29 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
PubChem CID53325193
Molecular FormulaC23H17BrO5
Molecular Weight453.29 g/mol
Exact Mass452.03
IUPAC Name5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2OCc2ccccc2)c1O
InChIInChI=1S/C23H17BrO5/c24-17-12-18(22(26)19(13-17)23(27)28)20(25)11-10-16-8-4-5-9-21(16)29-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H,27,28)/b11-10+
InChIKeyOMMXQRZTFPYYKK-ZHACJKMWSA-N
XLogP5.33
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.29
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid (CID 53325193) is 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid is O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2OCc2ccccc2)c1O.
What is the InChIKey of 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid?
The InChIKey is OMMXQRZTFPYYKK-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H17BrO5/c24-17-12-18(22(26)19(13-17)23(27)28)20(25)11-10-16-8-4-5-9-21(16)29-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H,27,28)/b11-10+.
What are the key properties of 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid?
5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid has a molecular weight of 453.29 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 53325193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).