1-ethynyl-2-(4-phenylbut-1-ynyl)benzene

C18H14 — CID 71600475

IUPAC1-ethynyl-2-(4-phenylbut-1-ynyl)benzene
SMILESC#Cc1ccccc1C#CCCc1ccccc1
InChIInChI=1S/C18H14/c1-2-17-13-8-9-15-18(17)14-7-6-12-16-10-4-3-5-11-16/h1,3-5,8-11,13,15H,6,12H2
InChIKeyYFUIGZSKTVJUCE-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.65
Rot. Bonds2

About 1-ethynyl-2-(4-phenylbut-1-ynyl)benzene

1-ethynyl-2-(4-phenylbut-1-ynyl)benzene (PubChem CID 71600475) has the molecular formula C18H14 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-ethynyl-2-(4-phenylbut-1-ynyl)benzene.

Molecular Properties

Compound Name1-ethynyl-2-(4-phenylbut-1-ynyl)benzene
PubChem CID71600475
Molecular FormulaC18H14
Molecular Weight230.31 g/mol
Exact Mass230.11
IUPAC Name1-ethynyl-2-(4-phenylbut-1-ynyl)benzene
SMILESC#Cc1ccccc1C#CCCc1ccccc1
InChIInChI=1S/C18H14/c1-2-17-13-8-9-15-18(17)14-7-6-12-16-10-4-3-5-11-16/h1,3-5,8-11,13,15H,6,12H2
InChIKeyYFUIGZSKTVJUCE-UHFFFAOYSA-N
XLogP3.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.65
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-(3-phenylprop-1-ynyl)benzene
CID 132546495
1-nitro-2-(4-phenylbut-1-ynyl)benzene
CID 102320566
1,4-bis[2-(2-ethynylphenyl)ethynyl]-2,3-bis(pent-1-ynyl)benzene
CID 11113270
1,2,4-triethynyl-5-[2-(2-ethynylphenyl)ethynyl]benzene
CID 12023743
6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 70375741
4-ethynyl-3-[2-[2-[2-(4-ethynyl-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine
CID 56958698
5-phenylpent-2-yn-1-amine
CID 53412251
5-chloropent-3-ynylbenzene
CID 102599188
4-[2-(4-sulfanylbut-1-ynyl)phenyl]but-3-yne-1-thiol
CID 102107477
1-iodo-3-(4-phenylbut-1-ynyl)benzene
CID 142112229
7-phenylhepta-2,4-diyn-1-ol
CID 88731246
(5,6-dimethylidene-10-phenyldeca-3,7-diynyl)benzene
CID 154721237

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-2-(4-phenylbut-1-ynyl)benzene?
The IUPAC name of 1-ethynyl-2-(4-phenylbut-1-ynyl)benzene (CID 71600475) is 1-ethynyl-2-(4-phenylbut-1-ynyl)benzene.
What is the SMILES notation for 1-ethynyl-2-(4-phenylbut-1-ynyl)benzene?
The canonical SMILES for 1-ethynyl-2-(4-phenylbut-1-ynyl)benzene is C#Cc1ccccc1C#CCCc1ccccc1.
What is the InChIKey of 1-ethynyl-2-(4-phenylbut-1-ynyl)benzene?
The InChIKey is YFUIGZSKTVJUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14/c1-2-17-13-8-9-15-18(17)14-7-6-12-16-10-4-3-5-11-16/h1,3-5,8-11,13,15H,6,12H2.
What are the key properties of 1-ethynyl-2-(4-phenylbut-1-ynyl)benzene?
1-ethynyl-2-(4-phenylbut-1-ynyl)benzene has a molecular weight of 230.31 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2-(4-phenylbut-1-ynyl)benzene is sourced from PubChem (CID 71600475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).