5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene

C18H19BrO3 — CID 102253112

IUPAC5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(/C=C/c2ccc(CBr)cc2)cc(OC)c1OC
InChIInChI=1S/C18H19BrO3/c1-20-16-10-15(11-17(21-2)18(16)22-3)9-6-13-4-7-14(12-19)8-5-13/h4-11H,12H2,1-3H3/b9-6+
InChIKeyKJBPYSBNPJXNJS-RMKNXTFCSA-N
MW363.25 g/mol
LogP4.78
Rot. Bonds6

About 5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene

5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene (PubChem CID 102253112) has the molecular formula C18H19BrO3 and a molecular weight of 363.25 g/mol. Its IUPAC name is 5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
PubChem CID102253112
Molecular FormulaC18H19BrO3
Molecular Weight363.25 g/mol
Exact Mass362.05
IUPAC Name5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(/C=C/c2ccc(CBr)cc2)cc(OC)c1OC
InChIInChI=1S/C18H19BrO3/c1-20-16-10-15(11-17(21-2)18(16)22-3)9-6-13-4-7-14(12-19)8-5-13/h4-11H,12H2,1-3H3/b9-6+
InChIKeyKJBPYSBNPJXNJS-RMKNXTFCSA-N
XLogP4.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5-pentabromo-6-[2-[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]benzene
CID 141245082
5-(bromomethyl)-1,2,3-tri((113C)methoxy)benzene
CID 71752807
1,2,3-trimethoxy-5-[4-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]phenyl]benzene
CID 155816049
5-[(E)-2-(4-ethenylphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 59348795
5-[(Z)-2-[3-(2-bromoethoxy)-4-methoxyphenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 56935715
1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 6296346
N,N-dimethyl-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 54188943
5-[2-(4-butoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 86208123
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
triethoxy-[4-[(E)-2-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]silane
CID 59348783
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene (CID 102253112) is 5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene is COc1cc(/C=C/c2ccc(CBr)cc2)cc(OC)c1OC.
What is the InChIKey of 5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene?
The InChIKey is KJBPYSBNPJXNJS-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H19BrO3/c1-20-16-10-15(11-17(21-2)18(16)22-3)9-6-13-4-7-14(12-19)8-5-13/h4-11H,12H2,1-3H3/b9-6+.
What are the key properties of 5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene?
5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene has a molecular weight of 363.25 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 102253112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).