1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene

C26H26 — CID 139767054

IUPAC1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
SMILESCCCc1ccc(CCc2ccc(C#Cc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H26/c1-3-4-22-9-11-24(12-10-22)15-16-26-19-17-25(18-20-26)14-13-23-7-5-21(2)6-8-23/h5-12,17-20H,3-4,15-16H2,1-2H3
InChIKeyQWCRBIRCFTVEOW-UHFFFAOYSA-N
MW338.49 g/mol
LogP6.13
Rot. Bonds5

About 1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene

1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene (PubChem CID 139767054) has the molecular formula C26H26 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
PubChem CID139767054
Molecular FormulaC26H26
Molecular Weight338.49 g/mol
Exact Mass338.20
IUPAC Name1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
SMILESCCCc1ccc(CCc2ccc(C#Cc3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C26H26/c1-3-4-22-9-11-24(12-10-22)15-16-26-19-17-25(18-20-26)14-13-23-7-5-21(2)6-8-23/h5-12,17-20H,3-4,15-16H2,1-2H3
InChIKeyQWCRBIRCFTVEOW-UHFFFAOYSA-N
XLogP6.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 56.13
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

1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
CID 139618170
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-methyl-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzene
CID 140875006
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-methyl-4-(4-propylphenyl)benzene
CID 157416879
1-methyl-4-propylbenzene;molecular fluorine
CID 167533310
1-[(E)-1,2-difluoro-4-(4-propylphenyl)but-1-en-3-ynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 86748682
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
butane;ethane;1-methyl-4-propylbenzene;propane
CID 142050311
3,6-bis[2-(4-propylphenyl)ethynyl]pyridazine
CID 19985175
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
ethane;2-methylpropane;1-methyl-4-propylbenzene
CID 142174844

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene (CID 139767054) is 1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene is CCCc1ccc(CCc2ccc(C#Cc3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene?
The InChIKey is QWCRBIRCFTVEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26/c1-3-4-22-9-11-24(12-10-22)15-16-26-19-17-25(18-20-26)14-13-23-7-5-21(2)6-8-23/h5-12,17-20H,3-4,15-16H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene?
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene has a molecular weight of 338.49 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139767054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).