3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile

C22H14BrClFNO — CID 5201506

IUPAC3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)ccc1OCc1cccc(F)c1)c1ccccc1Cl
InChIInChI=1S/C22H14BrClFNO/c23-18-8-9-22(27-14-15-4-3-5-19(25)10-15)16(12-18)11-17(13-26)20-6-1-2-7-21(20)24/h1-12H,14H2
InChIKeyYYYJXGFWHKFUOX-UHFFFAOYSA-N
MW442.72 g/mol
LogP6.88
Rot. Bonds5

About 3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile

3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 5201506) has the molecular formula C22H14BrClFNO and a molecular weight of 442.72 g/mol. Its IUPAC name is 3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID5201506
Molecular FormulaC22H14BrClFNO
Molecular Weight442.72 g/mol
Exact Mass440.99
IUPAC Name3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)ccc1OCc1cccc(F)c1)c1ccccc1Cl
InChIInChI=1S/C22H14BrClFNO/c23-18-8-9-22(27-14-15-4-3-5-19(25)10-15)16(12-18)11-17(13-26)20-6-1-2-7-21(20)24/h1-12H,14H2
InChIKeyYYYJXGFWHKFUOX-UHFFFAOYSA-N
XLogP6.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.72
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4244133
3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3567615
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 124553735
4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 124549489
3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4534083
2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2971737
(Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126053623
2-(2-chlorophenyl)-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3521578
3-[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3577213
2-(2-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3882737
(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375298
2-(2-chlorophenyl)-3-[2-[(4-iodophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4640498

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile (CID 5201506) is 3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is N#CC(=Cc1cc(Br)ccc1OCc1cccc(F)c1)c1ccccc1Cl.
What is the InChIKey of 3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is YYYJXGFWHKFUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClFNO/c23-18-8-9-22(27-14-15-4-3-5-19(25)10-15)16(12-18)11-17(13-26)20-6-1-2-7-21(20)24/h1-12H,14H2.
What are the key properties of 3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile?
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 442.72 g/mol, XLogP of 6.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 5201506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).