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

C16H13Cl — CID 10776457

IUPAC1-chloro-3-(4-phenylbut-3-ynyl)benzene
SMILESClc1cccc(CCC#Cc2ccccc2)c1
InChIInChI=1S/C16H13Cl/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,5,10H2
InChIKeyAOLBJURFVBYYMV-UHFFFAOYSA-N
MW240.73 g/mol
LogP4.32
Rot. Bonds2

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

1-chloro-3-(4-phenylbut-3-ynyl)benzene (PubChem CID 10776457) has the molecular formula C16H13Cl and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-chloro-3-(4-phenylbut-3-ynyl)benzene.

Molecular Properties

Compound Name1-chloro-3-(4-phenylbut-3-ynyl)benzene
PubChem CID10776457
Molecular FormulaC16H13Cl
Molecular Weight240.73 g/mol
Exact Mass240.07
IUPAC Name1-chloro-3-(4-phenylbut-3-ynyl)benzene
SMILESClc1cccc(CCC#Cc2ccccc2)c1
InChIInChI=1S/C16H13Cl/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,5,10H2
InChIKeyAOLBJURFVBYYMV-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(4-phenylbut-3-ynyl)benzene?
The IUPAC name of 1-chloro-3-(4-phenylbut-3-ynyl)benzene (CID 10776457) is 1-chloro-3-(4-phenylbut-3-ynyl)benzene.
What is the SMILES notation for 1-chloro-3-(4-phenylbut-3-ynyl)benzene?
The canonical SMILES for 1-chloro-3-(4-phenylbut-3-ynyl)benzene is Clc1cccc(CCC#Cc2ccccc2)c1.
What is the InChIKey of 1-chloro-3-(4-phenylbut-3-ynyl)benzene?
The InChIKey is AOLBJURFVBYYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl/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,5,10H2.
What are the key properties of 1-chloro-3-(4-phenylbut-3-ynyl)benzene?
1-chloro-3-(4-phenylbut-3-ynyl)benzene has a molecular weight of 240.73 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(4-phenylbut-3-ynyl)benzene is sourced from PubChem (CID 10776457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).