2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane

C18H15BrF2O2 — CID 167713794

IUPAC2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane
SMILESCc1ccc(Br)c(/C=C\c2ccc(C3OCCO3)c(F)c2F)c1
InChIInChI=1S/C18H15BrF2O2/c1-11-2-7-15(19)13(10-11)4-3-12-5-6-14(17(21)16(12)20)18-22-8-9-23-18/h2-7,10,18H,8-9H2,1H3/b4-3-
InChIKeyZMHSQESBOMEDPK-ARJAWSKDSA-N
MW381.22 g/mol
LogP5.25
Rot. Bonds3

About 2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane

2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane (PubChem CID 167713794) has the molecular formula C18H15BrF2O2 and a molecular weight of 381.22 g/mol. Its IUPAC name is 2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane.

Molecular Properties

Compound Name2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane
PubChem CID167713794
Molecular FormulaC18H15BrF2O2
Molecular Weight381.22 g/mol
Exact Mass380.02
IUPAC Name2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane
SMILESCc1ccc(Br)c(/C=C\c2ccc(C3OCCO3)c(F)c2F)c1
InChIInChI=1S/C18H15BrF2O2/c1-11-2-7-15(19)13(10-11)4-3-12-5-6-14(17(21)16(12)20)18-22-8-9-23-18/h2-7,10,18H,8-9H2,1H3/b4-3-
InChIKeyZMHSQESBOMEDPK-ARJAWSKDSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.22
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Bromo-3-fluorophenyl)-1,3-dioxolane
CID 131524181
2-(2-Bromo-4-fluorophenyl)-1,3-dioxolane
CID 66510852
2-[2-Bromo-5-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 102433052
(Z)-2-(4-(2-bromostyryl)-2,3-difluorophenyl)-1,3-dioxolane
CID 167713790
(Z)-3-(4-(1,3-dioxolan-2-yl)-2,3-difluorostyryl)-4-bromobenzonitrile
CID 167713792
(Z)-2-(4-(2-bromo-5-fluorostyryl)-2,3-difluorophenyl)-1,3-dioxolane
CID 167713793
(Z)-2-(4-(2-bromo-4-fluorostyryl)-2,3-difluorophenyl)-1,3-dioxolane
CID 167713795
1,3-Dioxolane, 2-(3-bromo-4-methylphenyl)-
CID 11241979
2-(2-Bromo-5-(tert-butyl)phenyl)-1,3-dioxolane
CID 23016156
1-Bromo-4-(dimethoxymethyl)-2-(trifluoromethyl)benzene
CID 54758759
2-(4-Bromophenyl)-2-[(4-fluorophenyl)methyl]-1,3-dioxolane
CID 14256939
2-(4-Bromo-3,5-difluorophenyl)-5-[2-(4-butylcyclohexyl)ethyl]-1,3-dioxane
CID 18655357

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane?
The IUPAC name of 2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane (CID 167713794) is 2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane.
What is the SMILES notation for 2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane?
The canonical SMILES for 2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane is Cc1ccc(Br)c(/C=C\c2ccc(C3OCCO3)c(F)c2F)c1.
What is the InChIKey of 2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane?
The InChIKey is ZMHSQESBOMEDPK-ARJAWSKDSA-N. The full InChI is InChI=1S/C18H15BrF2O2/c1-11-2-7-15(19)13(10-11)4-3-12-5-6-14(17(21)16(12)20)18-22-8-9-23-18/h2-7,10,18H,8-9H2,1H3/b4-3-.
What are the key properties of 2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane?
2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane has a molecular weight of 381.22 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-2-(2-bromo-5-methylphenyl)ethenyl]-2,3-difluorophenyl]-1,3-dioxolane is sourced from PubChem (CID 167713794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).