1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene

C21H22 — CID 166448261

IUPAC1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene
SMILESC=C(CCCCC#Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H22/c1-18-14-16-21(17-15-18)19(2)10-6-3-4-7-11-20-12-8-5-9-13-20/h5,8-9,12-17H,2-4,6,10H2,1H3
InChIKeyXWRGIZBZUAEBJS-UHFFFAOYSA-N
MW274.41 g/mol
LogP5.62
Rot. Bonds5

About 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene

1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene (PubChem CID 166448261) has the molecular formula C21H22 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene.

Molecular Properties

Compound Name1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene
PubChem CID166448261
Molecular FormulaC21H22
Molecular Weight274.41 g/mol
Exact Mass274.17
IUPAC Name1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene
SMILESC=C(CCCCC#Cc1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C21H22/c1-18-14-16-21(17-15-18)19(2)10-6-3-4-7-11-20-12-8-5-9-13-20/h5,8-9,12-17H,2-4,6,10H2,1H3
InChIKeyXWRGIZBZUAEBJS-UHFFFAOYSA-N
XLogP5.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.41
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-[7-(4-methylphenyl)octa-1,7-dien-2-yl]benzene
CID 15247721
1-methyl-4-(6-phenylhex-5-ynylsulfanyl)benzene
CID 166624727
1-methyl-4-(7-methylocta-1,7-dien-2-yl)benzene
CID 143865907
1-dec-1-en-2-yl-4-methylbenzene
CID 3805374
sodium;hydride;7-phenylhept-6-ynoic acid
CID 174614549
6-bromohex-1-ynylbenzene
CID 10728550
tridec-1-ynylbenzene
CID 19991064
7-phenylhept-6-yn-2-one
CID 11084575
N-[5-(4-methylphenyl)pent-4-ynyl]benzamide
CID 102443613
ethane;non-1-ynylbenzene
CID 143616673
(E)-8-(4-methylphenyl)-1-phenyloct-2-en-7-yn-1-one
CID 135078979
1-methyl-4-(3-phenylprop-1-en-2-yl)benzene
CID 134964621

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene?
The IUPAC name of 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene (CID 166448261) is 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene.
What is the SMILES notation for 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene?
The canonical SMILES for 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene is C=C(CCCCC#Cc1ccccc1)c1ccc(C)cc1.
What is the InChIKey of 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene?
The InChIKey is XWRGIZBZUAEBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22/c1-18-14-16-21(17-15-18)19(2)10-6-3-4-7-11-20-12-8-5-9-13-20/h5,8-9,12-17H,2-4,6,10H2,1H3.
What are the key properties of 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene?
1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene has a molecular weight of 274.41 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene is sourced from PubChem (CID 166448261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).