(Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile

C22H14Br2FNO — CID 126053623

IUPAC(Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1OCc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C22H14Br2FNO/c23-19-11-17(10-18(13-26)16-6-2-1-3-7-16)22(21(24)12-19)27-14-15-5-4-8-20(25)9-15/h1-12H,14H2/b18-10+
InChIKeyNSEONDZTLYBRSW-VCHYOVAHSA-N
MW487.17 g/mol
LogP6.99
Rot. Bonds5

About (Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile

(Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 126053623) has the molecular formula C22H14Br2FNO and a molecular weight of 487.17 g/mol. Its IUPAC name is (Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
PubChem CID126053623
Molecular FormulaC22H14Br2FNO
Molecular Weight487.17 g/mol
Exact Mass484.94
IUPAC Name(Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1OCc1cccc(F)c1)c1ccccc1
InChIInChI=1S/C22H14Br2FNO/c23-19-11-17(10-18(13-26)16-6-2-1-3-7-16)22(21(24)12-19)27-14-15-5-4-8-20(25)9-15/h1-12H,14H2/b18-10+
InChIKeyNSEONDZTLYBRSW-VCHYOVAHSA-N
XLogP6.99
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.17
LogP ≤ 56.99
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

4-[(E)-2-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 124549489
4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126398380
(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394600
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
(E)-2-cyano-3-[3,5-dibromo-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398874
(E)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126377805
(Z)-3-(3,5-dibromo-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652278
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126061782
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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile (CID 126053623) is (Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile is N#C/C(=C\c1cc(Br)cc(Br)c1OCc1cccc(F)c1)c1ccccc1.
What is the InChIKey of (Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is NSEONDZTLYBRSW-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H14Br2FNO/c23-19-11-17(10-18(13-26)16-6-2-1-3-7-16)22(21(24)12-19)27-14-15-5-4-8-20(25)9-15/h1-12H,14H2/b18-10+.
What are the key properties of (Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile?
(Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 487.17 g/mol, XLogP of 6.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126053623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).