1-iodo-3-(4-phenylbut-1-ynyl)benzene

C16H13I — CID 142112229

IUPAC1-iodo-3-(4-phenylbut-1-ynyl)benzene
SMILESIc1cccc(C#CCCc2ccccc2)c1
InChIInChI=1S/C16H13I/c17-16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,11-13H,4,9H2
InChIKeyJAIQFXHZECZQFG-UHFFFAOYSA-N
MW332.18 g/mol
LogP4.28
Rot. Bonds2

About 1-iodo-3-(4-phenylbut-1-ynyl)benzene

1-iodo-3-(4-phenylbut-1-ynyl)benzene (PubChem CID 142112229) has the molecular formula C16H13I and a molecular weight of 332.18 g/mol. Its IUPAC name is 1-iodo-3-(4-phenylbut-1-ynyl)benzene.

Molecular Properties

Compound Name1-iodo-3-(4-phenylbut-1-ynyl)benzene
PubChem CID142112229
Molecular FormulaC16H13I
Molecular Weight332.18 g/mol
Exact Mass332.01
IUPAC Name1-iodo-3-(4-phenylbut-1-ynyl)benzene
SMILESIc1cccc(C#CCCc2ccccc2)c1
InChIInChI=1S/C16H13I/c17-16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,11-13H,4,9H2
InChIKeyJAIQFXHZECZQFG-UHFFFAOYSA-N
XLogP4.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.18
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-N-(3-phenylprop-2-ynyl)aniline
CID 62340514
4-[3-(3-phenylpropoxy)phenyl]but-3-yn-1-ol
CID 60800438
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
1-butyl-3-pent-1-ynylbenzene
CID 145057791
1-ethynyl-2-(4-phenylbut-1-ynyl)benzene
CID 71600475
5-chloropent-3-ynylbenzene
CID 102599188
5-phenylpent-2-yn-1-amine
CID 53412251
1-pent-1-ynyl-3-phenylbenzene
CID 177471629
1-iodo-3-(2-phenylethoxymethyl)benzene
CID 59371407
(3-pent-1-ynylphenyl)methanol
CID 11159609
5-[3-(5-hydroxypentyl)phenyl]pentan-1-ol;5-[3-(5-hydroxypent-1-ynyl)phenyl]pent-4-yn-1-ol
CID 160707879
1-(3-chloroprop-1-ynyl)-3-(4-phenylbutoxy)benzene
CID 114334344

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(4-phenylbut-1-ynyl)benzene?
The IUPAC name of 1-iodo-3-(4-phenylbut-1-ynyl)benzene (CID 142112229) is 1-iodo-3-(4-phenylbut-1-ynyl)benzene.
What is the SMILES notation for 1-iodo-3-(4-phenylbut-1-ynyl)benzene?
The canonical SMILES for 1-iodo-3-(4-phenylbut-1-ynyl)benzene is Ic1cccc(C#CCCc2ccccc2)c1.
What is the InChIKey of 1-iodo-3-(4-phenylbut-1-ynyl)benzene?
The InChIKey is JAIQFXHZECZQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13I/c17-16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-3,6-8,11-13H,4,9H2.
What are the key properties of 1-iodo-3-(4-phenylbut-1-ynyl)benzene?
1-iodo-3-(4-phenylbut-1-ynyl)benzene has a molecular weight of 332.18 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(4-phenylbut-1-ynyl)benzene is sourced from PubChem (CID 142112229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).