1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene

C21H20 — CID 101122268

IUPAC1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene
SMILESC=C=C(c1ccccc1)c1ccccc1C#CCCCC
InChIInChI=1S/C21H20/c1-3-5-6-8-15-19-16-11-12-17-21(19)20(4-2)18-13-9-7-10-14-18/h7,9-14,16-17H,2-3,5-6H2,1H3
InChIKeyXKQMZVYDIOPLDQ-UHFFFAOYSA-N
MW272.39 g/mol
LogP5.44
Rot. Bonds4

About 1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene

1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene (PubChem CID 101122268) has the molecular formula C21H20 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene.

Molecular Properties

Compound Name1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene
PubChem CID101122268
Molecular FormulaC21H20
Molecular Weight272.39 g/mol
Exact Mass272.16
IUPAC Name1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene
SMILESC=C=C(c1ccccc1)c1ccccc1C#CCCCC
InChIInChI=1S/C21H20/c1-3-5-6-8-15-19-16-11-12-17-21(19)20(4-2)18-13-9-7-10-14-18/h7,9-14,16-17H,2-3,5-6H2,1H3
InChIKeyXKQMZVYDIOPLDQ-UHFFFAOYSA-N
XLogP5.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.39
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-hex-1-ynylbenzoyl chloride
CID 10727684
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
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CID 25257766
(Z)-2-(2-hept-1-ynylphenyl)-2-hydroxyethenediazonium
CID 11776439
2-[2-(2-hept-1-ynylphenyl)ethynyl]benzonitrile
CID 11077353
2-pent-1-ynylbenzoic acid
CID 10419975
1,2-bis(oct-1-ynyl)benzene
CID 11087701
oct-1-en-3-yn-2-ylbenzene
CID 86242377
(2-hex-1-ynylphenyl)-trimethylsilane
CID 139650960
1-hex-1-ynylnaphthalene
CID 11769709
[(E)-4-phenylbut-2-enyl] 2-hex-1-ynylbenzoate
CID 139261689
1-(2-hept-2-ynoylphenyl)hept-2-yn-1-one
CID 164666066

Frequently Asked Questions

What is the IUPAC name of 1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene?
The IUPAC name of 1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene (CID 101122268) is 1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene.
What is the SMILES notation for 1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene?
The canonical SMILES for 1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene is C=C=C(c1ccccc1)c1ccccc1C#CCCCC.
What is the InChIKey of 1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene?
The InChIKey is XKQMZVYDIOPLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20/c1-3-5-6-8-15-19-16-11-12-17-21(19)20(4-2)18-13-9-7-10-14-18/h7,9-14,16-17H,2-3,5-6H2,1H3.
What are the key properties of 1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene?
1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene has a molecular weight of 272.39 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-1-ynyl-2-(1-phenylpropa-1,2-dienyl)benzene is sourced from PubChem (CID 101122268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).