1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene

C17H16 — CID 102286011

IUPAC1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
SMILESCc1ccc(C(C)C#Cc2ccccc2)cc1
InChIInChI=1S/C17H16/c1-14-8-12-17(13-9-14)15(2)10-11-16-6-4-3-5-7-16/h3-9,12-13,15H,1-2H3
InChIKeyVXTSWXVSBQZWCK-UHFFFAOYSA-N
MW220.31 g/mol
LogP4.15
Rot. Bonds1

About 1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene

1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene (PubChem CID 102286011) has the molecular formula C17H16 and a molecular weight of 220.31 g/mol. Its IUPAC name is 1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
PubChem CID102286011
Molecular FormulaC17H16
Molecular Weight220.31 g/mol
Exact Mass220.13
IUPAC Name1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene
SMILESCc1ccc(C(C)C#Cc2ccccc2)cc1
InChIInChI=1S/C17H16/c1-14-8-12-17(13-9-14)15(2)10-11-16-6-4-3-5-7-16/h3-9,12-13,15H,1-2H3
InChIKeyVXTSWXVSBQZWCK-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 54.15
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-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
1-methoxy-4-(4-phenylbut-3-yn-2-yl)benzene
CID 53349236
4-[(3R)-3-phenylbut-1-ynyl]benzonitrile
CID 138911176
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
2-[4-(2-phenylethynyl)phenyl]propanenitrile
CID 138979818
1-methyl-4-(3-methylbut-1-ynyl)benzene
CID 12861406
[1-(4-methylphenyl)-3-phenylprop-2-ynyl] carbamate
CID 175039383
9-methyl-3,6-bis[1-(4-methylphenyl)-3-phenylprop-2-ynyl]carbazole
CID 102430010
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
1-hydroxy-1-(4-methylphenyl)-4-phenylbut-3-yn-2-one
CID 10514818
N-[1-(4-methylphenyl)-3-phenylprop-2-ynyl]-N-piperidin-1-ylpiperidin-1-amine
CID 102113169
1-(1,3-diphenylprop-2-ynyl)-4-phenylbenzene
CID 102164234

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene?
The IUPAC name of 1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene (CID 102286011) is 1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene.
What is the SMILES notation for 1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene?
The canonical SMILES for 1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene is Cc1ccc(C(C)C#Cc2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene?
The InChIKey is VXTSWXVSBQZWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16/c1-14-8-12-17(13-9-14)15(2)10-11-16-6-4-3-5-7-16/h3-9,12-13,15H,1-2H3.
What are the key properties of 1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene?
1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene has a molecular weight of 220.31 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-phenylbut-3-yn-2-yl)benzene is sourced from PubChem (CID 102286011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).