4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile

C23H20BrNO — CID 145051115

IUPAC4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Br)cc2)c(OCC2=C/C=C/CCC\C=C\2)c1
InChIInChI=1S/C23H20BrNO/c24-21-12-10-20(11-13-21)22-14-9-19(16-25)15-23(22)26-17-18-7-5-3-1-2-4-6-8-18/h3,5-15H,1-2,4,17H2/b5-3+,8-6+,18-7+
InChIKeyFESISRKVKNOVOM-JQQATARISA-N
MW406.32 g/mol
LogP6.59
Rot. Bonds4

About 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile

4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile (PubChem CID 145051115) has the molecular formula C23H20BrNO and a molecular weight of 406.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile
PubChem CID145051115
Molecular FormulaC23H20BrNO
Molecular Weight406.32 g/mol
Exact Mass405.07
IUPAC Name4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile
SMILESN#Cc1ccc(-c2ccc(Br)cc2)c(OCC2=C/C=C/CCC\C=C\2)c1
InChIInChI=1S/C23H20BrNO/c24-21-12-10-20(11-13-21)22-14-9-19(16-25)15-23(22)26-17-18-7-5-3-1-2-4-6-8-18/h3,5-15H,1-2,4,17H2/b5-3+,8-6+,18-7+
InChIKeyFESISRKVKNOVOM-JQQATARISA-N
XLogP6.59
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.32
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile with MolForge

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Related Compounds

4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile
CID 145051248
3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile
CID 145051189
4-(4-bromophenyl)-3-ethylbenzonitrile
CID 145051253
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
4-(4-bromophenyl)-3-ethenylbenzonitrile
CID 121247724
4-[3-(4-bromophenyl)-5-(4-cyanophenyl)phenyl]benzonitrile
CID 90126936
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
4-[(5-bromo-2-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 104797266
4-[2-(4-aminobutoxy)phenyl]benzonitrile
CID 150280795
4-[(5-bromo-3-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 115580571
4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile
CID 172648710
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile?
The IUPAC name of 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile (CID 145051115) is 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile?
The canonical SMILES for 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile is N#Cc1ccc(-c2ccc(Br)cc2)c(OCC2=C/C=C/CCC\C=C\2)c1.
What is the InChIKey of 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile?
The InChIKey is FESISRKVKNOVOM-JQQATARISA-N. The full InChI is InChI=1S/C23H20BrNO/c24-21-12-10-20(11-13-21)22-14-9-19(16-25)15-23(22)26-17-18-7-5-3-1-2-4-6-8-18/h3,5-15H,1-2,4,17H2/b5-3+,8-6+,18-7+.
What are the key properties of 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile?
4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile has a molecular weight of 406.32 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile is sourced from PubChem (CID 145051115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).