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

C20H22O — CID 613607

IUPAC1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22O/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21-2)16-14-19/h7-10,13-16H,3-6H2,1-2H3
InChIKeyULPSMBQBIIZGAI-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.83
Rot. Bonds5

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

1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 613607) has the molecular formula C20H22O and a molecular weight of 278.39 g/mol. Its IUPAC name is 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
PubChem CID613607
Molecular FormulaC20H22O
Molecular Weight278.39 g/mol
Exact Mass278.17
IUPAC Name1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C20H22O/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21-2)16-14-19/h7-10,13-16H,3-6H2,1-2H3
InChIKeyULPSMBQBIIZGAI-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]-6-pentylnaphthalene
CID 19912406
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
5-methoxy-2-[2-(4-octylphenyl)ethynyl]pyridine
CID 19984898
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-pentyl-4-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 70371623
2-butoxy-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 19912302
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-(2-fluoroethynyl)-4-pentylbenzene
CID 18960146
2-butyl-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 19912701
2-hexoxy-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 19912559

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene (CID 613607) is 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene?
The InChIKey is ULPSMBQBIIZGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O/c1-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21-2)16-14-19/h7-10,13-16H,3-6H2,1-2H3.
What are the key properties of 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene?
1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 278.39 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 613607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).