4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

C17H17BrO4 — CID 118720094

IUPAC4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
SMILESCOc1cc(/C=C/c2cc(Br)ccc2O)cc(OC)c1OC
InChIInChI=1S/C17H17BrO4/c1-20-15-8-11(9-16(21-2)17(15)22-3)4-5-12-10-13(18)6-7-14(12)19/h4-10,19H,1-3H3/b5-4+
InChIKeyRQMCRELSKFCCAR-SNAWJCMRSA-N
MW365.22 g/mol
LogP4.35
Rot. Bonds5

About 4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol

4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (PubChem CID 118720094) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is 4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
PubChem CID118720094
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
SMILESCOc1cc(/C=C/c2cc(Br)ccc2O)cc(OC)c1OC
InChIInChI=1S/C17H17BrO4/c1-20-15-8-11(9-16(21-2)17(15)22-3)4-5-12-10-13(18)6-7-14(12)19/h4-10,19H,1-3H3/b5-4+
InChIKeyRQMCRELSKFCCAR-SNAWJCMRSA-N
XLogP4.35
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
The IUPAC name of 4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol (CID 118720094) is 4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol.
What is the SMILES notation for 4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
The canonical SMILES for 4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is COc1cc(/C=C/c2cc(Br)ccc2O)cc(OC)c1OC.
What is the InChIKey of 4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
The InChIKey is RQMCRELSKFCCAR-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-20-15-8-11(9-16(21-2)17(15)22-3)4-5-12-10-13(18)6-7-14(12)19/h4-10,19H,1-3H3/b5-4+.
What are the key properties of 4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol?
4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol has a molecular weight of 365.22 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenol is sourced from PubChem (CID 118720094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).