2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole

C27H25N — CID 141222966

IUPAC2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole
SMILESC#Cc1ccccc1/C=C/c1cccc(CCCN2Cc3ccccc3C2)c1
InChIInChI=1S/C27H25N/c1-2-24-12-3-4-13-25(24)17-16-23-10-7-9-22(19-23)11-8-18-28-20-26-14-5-6-15-27(26)21-28/h1,3-7,9-10,12-17,19H,8,11,18,20-21H2/b17-16+
InChIKeyPRQPLKXZOOHSRG-WUKNDPDISA-N
MW363.50 g/mol
LogP5.79
Rot. Bonds6

About 2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole

2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole (PubChem CID 141222966) has the molecular formula C27H25N and a molecular weight of 363.50 g/mol. Its IUPAC name is 2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole
PubChem CID141222966
Molecular FormulaC27H25N
Molecular Weight363.50 g/mol
Exact Mass363.20
IUPAC Name2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole
SMILESC#Cc1ccccc1/C=C/c1cccc(CCCN2Cc3ccccc3C2)c1
InChIInChI=1S/C27H25N/c1-2-24-12-3-4-13-25(24)17-16-23-10-7-9-22(19-23)11-8-18-28-20-26-14-5-6-15-27(26)21-28/h1,3-7,9-10,12-17,19H,8,11,18,20-21H2/b17-16+
InChIKeyPRQPLKXZOOHSRG-WUKNDPDISA-N
XLogP5.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethynyl-2-[(E)-2-phenylethenyl]benzene
CID 12890898
2-[3-[3-[2-(2-hydroxyphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68937233
2-[3-[3-[2-(2-propan-2-ylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68937290
2-[3-[3-[2-(2,3-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68944705
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]aniline
CID 28721177
1,4-diethynyl-2,5-bis(2-phenylethenyl)benzene
CID 172908032
2-[3-[3-[(Z)-2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68941009
2-[3-[3-[2-(3-chlorophenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68941012
2-(3-phenylpropyl)-1,3-dihydroisoindol-4-amine
CID 43370258
4-(1,3-dihydroisoindol-2-yl)butanenitrile
CID 62205378
3-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]aniline
CID 115342167
2-[3-[3-[2-(3,5-dimethylphenyl)ethenyl]phenyl]propyl]isoindole-1,3-dione
CID 68944362

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole?
The IUPAC name of 2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole (CID 141222966) is 2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole.
What is the SMILES notation for 2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole?
The canonical SMILES for 2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole is C#Cc1ccccc1/C=C/c1cccc(CCCN2Cc3ccccc3C2)c1.
What is the InChIKey of 2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole?
The InChIKey is PRQPLKXZOOHSRG-WUKNDPDISA-N. The full InChI is InChI=1S/C27H25N/c1-2-24-12-3-4-13-25(24)17-16-23-10-7-9-22(19-23)11-8-18-28-20-26-14-5-6-15-27(26)21-28/h1,3-7,9-10,12-17,19H,8,11,18,20-21H2/b17-16+.
What are the key properties of 2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole?
2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole has a molecular weight of 363.50 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(E)-2-(2-ethynylphenyl)ethenyl]phenyl]propyl]-1,3-dihydroisoindole is sourced from PubChem (CID 141222966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).