1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene

C17H15N — CID 101169425

IUPAC1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C/CCc1ccccc1
InChIInChI=1S/C17H15N/c1-18-17-14-8-7-13-16(17)12-6-5-11-15-9-3-2-4-10-15/h2-4,6-10,12-14H,5,11H2/b12-6+
InChIKeyQZQKYFAZMGTNQE-WUXMJOGZSA-N
MW233.31 g/mol
LogP4.88
Rot. Bonds4

About 1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene

1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene (PubChem CID 101169425) has the molecular formula C17H15N and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene.

Molecular Properties

Compound Name1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene
PubChem CID101169425
Molecular FormulaC17H15N
Molecular Weight233.31 g/mol
Exact Mass233.12
IUPAC Name1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene
SMILES[C-]#[N+]c1ccccc1/C=C/CCc1ccccc1
InChIInChI=1S/C17H15N/c1-18-17-14-8-7-13-16(17)12-6-5-11-15-9-3-2-4-10-15/h2-4,6-10,12-14H,5,11H2/b12-6+
InChIKeyQZQKYFAZMGTNQE-WUXMJOGZSA-N
XLogP4.88
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-isocyano-2-[(E)-2-(2-methylphenyl)ethenyl]benzene
CID 178076197
pent-3-enylbenzene
CID 519421
2-(4-phenylbut-1-enyl)pyridine
CID 68904769
2-[(E)-4-phenylbut-1-enyl]pyridine
CID 68904767
2-tert-butyl-3-[(E)-4-phenylbut-1-enyl]naphthalene
CID 100923189
2-[(E)-4-phenylbut-1-enyl]-3-propan-2-ylnaphthalene
CID 100923173
[(E)-5-chloropent-3-enyl]benzene
CID 101263863
2-[(E)-4-phenylbut-1-enyl]furan
CID 169432346
4-oxo-5-[(E)-4-phenylbut-1-enyl]pyran-2-carboxylic acid
CID 59364486
4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506
1-methyl-3-[(E)-4-phenylbut-1-enyl]benzene
CID 102140920
[(Z)-4-[(2-methylpropan-2-yl)oxy]but-3-enyl]benzene
CID 134879348

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene?
The IUPAC name of 1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene (CID 101169425) is 1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene.
What is the SMILES notation for 1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene?
The canonical SMILES for 1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene is [C-]#[N+]c1ccccc1/C=C/CCc1ccccc1.
What is the InChIKey of 1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene?
The InChIKey is QZQKYFAZMGTNQE-WUXMJOGZSA-N. The full InChI is InChI=1S/C17H15N/c1-18-17-14-8-7-13-16(17)12-6-5-11-15-9-3-2-4-10-15/h2-4,6-10,12-14H,5,11H2/b12-6+.
What are the key properties of 1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene?
1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene has a molecular weight of 233.31 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2-[(E)-4-phenylbut-1-enyl]benzene is sourced from PubChem (CID 101169425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).