1-ethynyl-2-(3-phenylprop-1-ynyl)benzene

C17H12 — CID 132546495

IUPAC1-ethynyl-2-(3-phenylprop-1-ynyl)benzene
SMILESC#Cc1ccccc1C#CCc1ccccc1
InChIInChI=1S/C17H12/c1-2-16-12-6-7-13-17(16)14-8-11-15-9-4-3-5-10-15/h1,3-7,9-10,12-13H,11H2
InChIKeyVVTIIXMHVGSXID-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.26
Rot. Bonds1

About 1-ethynyl-2-(3-phenylprop-1-ynyl)benzene

1-ethynyl-2-(3-phenylprop-1-ynyl)benzene (PubChem CID 132546495) has the molecular formula C17H12 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-ethynyl-2-(3-phenylprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-ethynyl-2-(3-phenylprop-1-ynyl)benzene
PubChem CID132546495
Molecular FormulaC17H12
Molecular Weight216.28 g/mol
Exact Mass216.09
IUPAC Name1-ethynyl-2-(3-phenylprop-1-ynyl)benzene
SMILESC#Cc1ccccc1C#CCc1ccccc1
InChIInChI=1S/C17H12/c1-2-16-12-6-7-13-17(16)14-8-11-15-9-4-3-5-10-15/h1,3-7,9-10,12-13H,11H2
InChIKeyVVTIIXMHVGSXID-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethynyl-2-(4-phenylbut-1-ynyl)benzene
CID 71600475
1,2-dichloro-3-(3-phenylprop-1-ynyl)benzene
CID 68707622
1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene
CID 12023743
4-ethynyl-3-[2-[2-[2-(4-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine
CID 56958698
hepta-2,4,6-triynylbenzene
CID 53432367
1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
CID 11113270
1-[2-(3-phenylprop-1-ynyl)phenyl]prop-2-en-1-ol
CID 11391000
1-[2-(2-ethynylphenyl)ethynyl]-3,5-dimethylbenzene
CID 11138964
ethane;3-[2-(3-hydroxyprop-1-ynyl)phenyl]prop-2-yn-1-ol
CID 142610234
3-(3-phenylprop-1-ynylsulfanyl)prop-2-ynylbenzene
CID 54414267
1-[3-(2-ethynylphenyl)prop-2-ynyl]-4-methoxypyridin-1-ium
CID 135078172
2-ethynylbenzonitrile
CID 11116074

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(3-phenylprop-1-ynyl)benzene?
The IUPAC name of 1-ethynyl-2-(3-phenylprop-1-ynyl)benzene (CID 132546495) is 1-ethynyl-2-(3-phenylprop-1-ynyl)benzene.
What is the SMILES notation for 1-ethynyl-2-(3-phenylprop-1-ynyl)benzene?
The canonical SMILES for 1-ethynyl-2-(3-phenylprop-1-ynyl)benzene is C#Cc1ccccc1C#CCc1ccccc1.
What is the InChIKey of 1-ethynyl-2-(3-phenylprop-1-ynyl)benzene?
The InChIKey is VVTIIXMHVGSXID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12/c1-2-16-12-6-7-13-17(16)14-8-11-15-9-4-3-5-10-15/h1,3-7,9-10,12-13H,11H2.
What are the key properties of 1-ethynyl-2-(3-phenylprop-1-ynyl)benzene?
1-ethynyl-2-(3-phenylprop-1-ynyl)benzene has a molecular weight of 216.28 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(3-phenylprop-1-ynyl)benzene is sourced from PubChem (CID 132546495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).