1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene

C20H22 — CID 19899706

IUPAC1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H22/c1-3-4-5-6-18-11-13-20(14-12-18)16-15-19-9-7-17(2)8-10-19/h7-14H,3-6H2,1-2H3
InChIKeyCWDBBYQEAQTSOU-UHFFFAOYSA-N
MW262.40 g/mol
LogP5.13
Rot. Bonds4

About 1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene

1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 19899706) has the molecular formula C20H22 and a molecular weight of 262.40 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
PubChem CID19899706
Molecular FormulaC20H22
Molecular Weight262.40 g/mol
Exact Mass262.17
IUPAC Name1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H22/c1-3-4-5-6-18-11-13-20(14-12-18)16-15-19-9-7-17(2)8-10-19/h7-14H,3-6H2,1-2H3
InChIKeyCWDBBYQEAQTSOU-UHFFFAOYSA-N
XLogP5.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.40
LogP ≤ 55.13
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'}

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Related Compounds

1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-methyl-4-octylbenzene
CID 11052746
1,3-difluoro-5-[2-(4-methylphenyl)ethynyl]-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 54182701
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
2-heptyl-6-[2-(4-methylphenyl)ethynyl]naphthalene
CID 19912422
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18960003
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene (CID 19899706) is 1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene?
The InChIKey is CWDBBYQEAQTSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22/c1-3-4-5-6-18-11-13-20(14-12-18)16-15-19-9-7-17(2)8-10-19/h7-14H,3-6H2,1-2H3.
What are the key properties of 1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene?
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 262.40 g/mol, XLogP of 5.13, 4 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-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 19899706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).