3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid

C22H17BrO3 — CID 18973994

IUPAC3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccccc2OCc2ccccc2)c(Br)c1
InChIInChI=1S/C22H17BrO3/c23-20-14-19(22(24)25)13-11-17(20)10-12-18-8-4-5-9-21(18)26-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,25)/b12-10+
InChIKeyWCOAMIGADDHANU-ZRDIBKRKSA-N
MW409.28 g/mol
LogP5.90
Rot. Bonds6

About 3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid

3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid (PubChem CID 18973994) has the molecular formula C22H17BrO3 and a molecular weight of 409.28 g/mol. Its IUPAC name is 3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
PubChem CID18973994
Molecular FormulaC22H17BrO3
Molecular Weight409.28 g/mol
Exact Mass408.04
IUPAC Name3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/c2ccccc2OCc2ccccc2)c(Br)c1
InChIInChI=1S/C22H17BrO3/c23-20-14-19(22(24)25)13-11-17(20)10-12-18-8-4-5-9-21(18)26-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,25)/b12-10+
InChIKeyWCOAMIGADDHANU-ZRDIBKRKSA-N
XLogP5.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.28
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 18973794
4-hydroxy-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 10714433
3-(2-phenylethenyl)-4-phenylmethoxybenzoic acid
CID 57066930
(E)-3-[2-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]phenyl]prop-2-enoic acid
CID 11210487
methyl 3-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 70346485
2-[2-(2-phenylmethoxyphenyl)ethenyl]quinoline-4-carboxylic acid
CID 3465624
(E)-N,N-dimethyl-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 15255199
2-methoxy-4-[2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 54000159
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid
CID 63050770
3-bromo-4-[(4-methylphenyl)methoxy]benzoic acid
CID 8706873
3-fluoro-2-[2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid
CID 67658717

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid (CID 18973994) is 3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid is O=C(O)c1ccc(/C=C/c2ccccc2OCc2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid?
The InChIKey is WCOAMIGADDHANU-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H17BrO3/c23-20-14-19(22(24)25)13-11-17(20)10-12-18-8-4-5-9-21(18)26-15-16-6-2-1-3-7-16/h1-14H,15H2,(H,24,25)/b12-10+.
What are the key properties of 3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid?
3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid has a molecular weight of 409.28 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 18973994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).