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

C22H14BrClFNO — CID 124553735

IUPAC(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Br)ccc1OCc1ccccc1Cl)c1ccccc1F
InChIInChI=1S/C22H14BrClFNO/c23-18-9-10-22(27-14-15-5-1-3-7-20(15)24)16(12-18)11-17(13-26)19-6-2-4-8-21(19)25/h1-12H,14H2/b17-11-
InChIKeyAQCLIMRATJHCGZ-BOPFTXTBSA-N
MW442.72 g/mol
LogP6.88
Rot. Bonds5

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

(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 124553735) has the molecular formula C22H14BrClFNO and a molecular weight of 442.72 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID124553735
Molecular FormulaC22H14BrClFNO
Molecular Weight442.72 g/mol
Exact Mass440.99
IUPAC Name(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Br)ccc1OCc1ccccc1Cl)c1ccccc1F
InChIInChI=1S/C22H14BrClFNO/c23-18-9-10-22(27-14-15-5-1-3-7-20(15)24)16(12-18)11-17(13-26)19-6-2-4-8-21(19)25/h1-12H,14H2/b17-11-
InChIKeyAQCLIMRATJHCGZ-BOPFTXTBSA-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-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4534083
3-[5-bromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 5201506
2-(2-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3882737
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4038802
2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2971737
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 94851458
(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 50871337
(E)-2-(4-chlorophenyl)-3-[2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366484
5-bromo-2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 882526
(NZ)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 51491083
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348
3-[2-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 3481131

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile (CID 124553735) is (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile is N#C/C(=C/c1cc(Br)ccc1OCc1ccccc1Cl)c1ccccc1F.
What is the InChIKey of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is AQCLIMRATJHCGZ-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H14BrClFNO/c23-18-9-10-22(27-14-15-5-1-3-7-20(15)24)16(12-18)11-17(13-26)19-6-2-4-8-21(19)25/h1-12H,14H2/b17-11-.
What are the key properties of (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile?
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)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 (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 124553735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).