4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene

C18H17BrO2 — CID 101066657

IUPAC4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene
SMILESC=Cc1cc(Br)ccc1OC(C=C)OCc1ccccc1
InChIInChI=1S/C18H17BrO2/c1-3-15-12-16(19)10-11-17(15)21-18(4-2)20-13-14-8-6-5-7-9-14/h3-12,18H,1-2,13H2
InChIKeyLTWRFVAFGUZYHT-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.20
Rot. Bonds7

About 4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene

4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene (PubChem CID 101066657) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene.

Molecular Properties

Compound Name4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene
PubChem CID101066657
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene
SMILESC=Cc1cc(Br)ccc1OC(C=C)OCc1ccccc1
InChIInChI=1S/C18H17BrO2/c1-3-15-12-16(19)10-11-17(15)21-18(4-2)20-13-14-8-6-5-7-9-14/h3-12,18H,1-2,13H2
InChIKeyLTWRFVAFGUZYHT-UHFFFAOYSA-N
XLogP5.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene?
The IUPAC name of 4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene (CID 101066657) is 4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene.
What is the SMILES notation for 4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene?
The canonical SMILES for 4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene is C=Cc1cc(Br)ccc1OC(C=C)OCc1ccccc1.
What is the InChIKey of 4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene?
The InChIKey is LTWRFVAFGUZYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-3-15-12-16(19)10-11-17(15)21-18(4-2)20-13-14-8-6-5-7-9-14/h3-12,18H,1-2,13H2.
What are the key properties of 4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene?
4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene has a molecular weight of 345.24 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethenyl-1-(1-phenylmethoxyprop-2-enoxy)benzene is sourced from PubChem (CID 101066657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).