1-chloro-4-(3-phenylprop-2-ynyl)benzene

C15H11Cl — CID 71393321

IUPAC1-chloro-4-(3-phenylprop-2-ynyl)benzene
SMILESClc1ccc(CC#Cc2ccccc2)cc1
InChIInChI=1S/C15H11Cl/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,8H2
InChIKeyFLNABHXOPPRNIX-UHFFFAOYSA-N
MW226.71 g/mol
LogP3.93
Rot. Bonds1

About 1-chloro-4-(3-phenylprop-2-ynyl)benzene

1-chloro-4-(3-phenylprop-2-ynyl)benzene (PubChem CID 71393321) has the molecular formula C15H11Cl and a molecular weight of 226.71 g/mol. Its IUPAC name is 1-chloro-4-(3-phenylprop-2-ynyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(3-phenylprop-2-ynyl)benzene
PubChem CID71393321
Molecular FormulaC15H11Cl
Molecular Weight226.71 g/mol
Exact Mass226.05
IUPAC Name1-chloro-4-(3-phenylprop-2-ynyl)benzene
SMILESClc1ccc(CC#Cc2ccccc2)cc1
InChIInChI=1S/C15H11Cl/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,8H2
InChIKeyFLNABHXOPPRNIX-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 53.93
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

2-(4-chlorophenyl)-N-(3-phenylprop-2-ynyl)acetamide
CID 51325787
1-chloro-4-[4-(2-phenylethynyl)phenyl]benzene
CID 69325008
1-chloro-3-[3-(4-fluorophenyl)prop-1-ynyl]benzene
CID 135037434
N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340706
1-fluoro-2-(3-phenylprop-2-ynyl)benzene
CID 46894531
1-(4-chlorophenyl)-5-phenylpent-4-yn-1-one
CID 132582626
1-chloro-4-[3-[2-(2-phenylethynyl)phenoxy]prop-1-ynyl]benzene
CID 72724381
2-(4-chlorophenyl)-5-phenylpent-4-ynoic acid
CID 79440157
4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol
CID 166064511
1,3-dimethoxy-5-(3-phenylprop-2-ynyl)benzene
CID 67418685
1-(3-phenylprop-2-ynyl)-3,5-bis(trifluoromethyl)benzene
CID 54756772
1,4-bis[[4-(2-phenylethynyl)phenyl]methyl]benzene
CID 101132302

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-phenylprop-2-ynyl)benzene?
The IUPAC name of 1-chloro-4-(3-phenylprop-2-ynyl)benzene (CID 71393321) is 1-chloro-4-(3-phenylprop-2-ynyl)benzene.
What is the SMILES notation for 1-chloro-4-(3-phenylprop-2-ynyl)benzene?
The canonical SMILES for 1-chloro-4-(3-phenylprop-2-ynyl)benzene is Clc1ccc(CC#Cc2ccccc2)cc1.
What is the InChIKey of 1-chloro-4-(3-phenylprop-2-ynyl)benzene?
The InChIKey is FLNABHXOPPRNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,8H2.
What are the key properties of 1-chloro-4-(3-phenylprop-2-ynyl)benzene?
1-chloro-4-(3-phenylprop-2-ynyl)benzene has a molecular weight of 226.71 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-phenylprop-2-ynyl)benzene is sourced from PubChem (CID 71393321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).