(E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile

C22H13BrN2OSe — CID 15326306

IUPAC(E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2)o1)c1nc(-c2ccc(Br)cc2)c[se]1
InChIInChI=1S/C22H13BrN2OSe/c23-18-8-6-15(7-9-18)20-14-27-22(25-20)17(13-24)12-19-10-11-21(26-19)16-4-2-1-3-5-16/h1-12,14H/b17-12+
InChIKeyIOBCEXCTLWGGFU-SFQUDFHCSA-N
MW480.22 g/mol
LogP5.89
Rot. Bonds4

About (E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile

(E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile (PubChem CID 15326306) has the molecular formula C22H13BrN2OSe and a molecular weight of 480.22 g/mol. Its IUPAC name is (E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile
PubChem CID15326306
Molecular FormulaC22H13BrN2OSe
Molecular Weight480.22 g/mol
Exact Mass479.94
IUPAC Name(E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-c2ccccc2)o1)c1nc(-c2ccc(Br)cc2)c[se]1
InChIInChI=1S/C22H13BrN2OSe/c23-18-8-6-15(7-9-18)20-14-27-22(25-20)17(13-24)12-19-10-11-21(26-19)16-4-2-1-3-5-16/h1-12,14H/b17-12+
InChIKeyIOBCEXCTLWGGFU-SFQUDFHCSA-N
XLogP5.89
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.22
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4736358
2-(1,3-benzothiazol-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 3263612
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enenitrile
CID 18864040
3-[5-(4-bromophenyl)furan-2-yl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 4736357
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(4-naphthalen-1-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6199422
2-(6-bromo-4-oxo-3H-quinazolin-2-yl)-3-(5-phenylfuran-2-yl)prop-2-enenitrile
CID 135413282
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 2227172
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enoic acid
CID 787027
5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3100079
(E)-3-[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]-2-(4-phenyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 6295337
N-benzyl-3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 4736381

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile (CID 15326306) is (E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(-c2ccccc2)o1)c1nc(-c2ccc(Br)cc2)c[se]1.
What is the InChIKey of (E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
The InChIKey is IOBCEXCTLWGGFU-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H13BrN2OSe/c23-18-8-6-15(7-9-18)20-14-27-22(25-20)17(13-24)12-19-10-11-21(26-19)16-4-2-1-3-5-16/h1-12,14H/b17-12+.
What are the key properties of (E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile?
(E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile has a molecular weight of 480.22 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[4-(4-bromophenyl)-1,3-selenazol-2-yl]-3-(5-phenylfuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 15326306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).