4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile

C23H20BrNO — CID 145051248

IUPAC4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile
SMILESCCC1C=CC=CC=C1COc1cc(C#N)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C23H20BrNO/c1-2-18-6-4-3-5-7-20(18)16-26-23-14-17(15-25)8-13-22(23)19-9-11-21(24)12-10-19/h3-14,18H,2,16H2,1H3
InChIKeyGYMMTNSPUPXOIM-UHFFFAOYSA-N
MW406.32 g/mol
LogP6.45
Rot. Bonds5

About 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile

4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile (PubChem CID 145051248) has the molecular formula C23H20BrNO and a molecular weight of 406.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile
PubChem CID145051248
Molecular FormulaC23H20BrNO
Molecular Weight406.32 g/mol
Exact Mass405.07
IUPAC Name4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile
SMILESCCC1C=CC=CC=C1COc1cc(C#N)ccc1-c1ccc(Br)cc1
InChIInChI=1S/C23H20BrNO/c1-2-18-6-4-3-5-7-20(18)16-26-23-14-17(15-25)8-13-22(23)19-9-11-21(24)12-10-19/h3-14,18H,2,16H2,1H3
InChIKeyGYMMTNSPUPXOIM-UHFFFAOYSA-N
XLogP6.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.32
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromophenyl)-3-[[(1E,3Z,8E)-cyclonona-1,3,8-trien-1-yl]methoxy]benzonitrile
CID 145051115
4-(4-bromophenyl)-3-ethylbenzonitrile
CID 145051253
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
4-[(5-bromo-2-pyridinyl)methoxy]-3-ethoxybenzonitrile
CID 104797266
4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile
CID 172648710
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
4-(4-bromophenyl)-3-ethenylbenzonitrile
CID 121247724
3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile
CID 145051189
4-[3-(4-bromophenyl)-5-(4-cyanophenyl)phenyl]benzonitrile
CID 90126936
4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 2440173
4-[(4-bromophenoxy)methyl]-3-methylbenzonitrile
CID 114481475
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile?
The IUPAC name of 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile (CID 145051248) is 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile.
What is the SMILES notation for 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile?
The canonical SMILES for 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile is CCC1C=CC=CC=C1COc1cc(C#N)ccc1-c1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile?
The InChIKey is GYMMTNSPUPXOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO/c1-2-18-6-4-3-5-7-20(18)16-26-23-14-17(15-25)8-13-22(23)19-9-11-21(24)12-10-19/h3-14,18H,2,16H2,1H3.
What are the key properties of 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile?
4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile has a molecular weight of 406.32 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[(7-ethylcyclohepta-1,3,5-trien-1-yl)methoxy]benzonitrile is sourced from PubChem (CID 145051248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).