4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol

C24H21BrO4 — CID 24752854

IUPAC4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/c2cc(Br)cc(/C=C/c3ccc(O)c(OC)c3)c2)ccc1O
InChIInChI=1S/C24H21BrO4/c1-28-23-14-16(7-9-21(23)26)3-5-18-11-19(13-20(25)12-18)6-4-17-8-10-22(27)24(15-17)29-2/h3-15,26-27H,1-2H3/b5-3+,6-4+
InChIKeyZXNKBMDOBKYLBS-GGWOSOGESA-N
MW453.33 g/mol
LogP6.22
Rot. Bonds6

About 4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol

4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol (PubChem CID 24752854) has the molecular formula C24H21BrO4 and a molecular weight of 453.33 g/mol. Its IUPAC name is 4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
PubChem CID24752854
Molecular FormulaC24H21BrO4
Molecular Weight453.33 g/mol
Exact Mass452.06
IUPAC Name4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/c2cc(Br)cc(/C=C/c3ccc(O)c(OC)c3)c2)ccc1O
InChIInChI=1S/C24H21BrO4/c1-28-23-14-16(7-9-21(23)26)3-5-18-11-19(13-20(25)12-18)6-4-17-8-10-22(27)24(15-17)29-2/h3-15,26-27H,1-2H3/b5-3+,6-4+
InChIKeyZXNKBMDOBKYLBS-GGWOSOGESA-N
XLogP6.22
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 5280698
CID 5280698
CID 73659178
CID 73659178
CID 16090832
CID 16090832
CID 57393224
CID 57393224
CID 152354
CID 152354
CID 16737014
CID 16737014
CID 70686563
CID 70686563
CID 137633408
CID 137633408
CID 227828
CID 227828
CID 11516117
CID 11516117
CID 22935022
CID 22935022
CID 23450398
CID 23450398

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol (CID 24752854) is 4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol is COc1cc(/C=C/c2cc(Br)cc(/C=C/c3ccc(O)c(OC)c3)c2)ccc1O.
What is the InChIKey of 4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol?
The InChIKey is ZXNKBMDOBKYLBS-GGWOSOGESA-N. The full InChI is InChI=1S/C24H21BrO4/c1-28-23-14-16(7-9-21(23)26)3-5-18-11-19(13-20(25)12-18)6-4-17-8-10-22(27)24(15-17)29-2/h3-15,26-27H,1-2H3/b5-3+,6-4+.
What are the key properties of 4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol?
4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol has a molecular weight of 453.33 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[3-bromo-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenyl]ethenyl]-2-methoxyphenol is sourced from PubChem (CID 24752854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).