1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene

C29H38F2O — CID 141091997

IUPAC1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene
SMILESCCCCCCCCCCCCCCc1ccc(C#Cc2ccc(F)c(F)c2OC)cc1
InChIInChI=1S/C29H38F2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-16-18-25(19-17-24)20-21-26-22-23-27(30)28(31)29(26)32-2/h16-19,22-23H,3-15H2,1-2H3
InChIKeyMXHYUZMHAZERQY-UHFFFAOYSA-N
MW440.62 g/mol
LogP8.62
Rot. Bonds14

About 1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene

1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene (PubChem CID 141091997) has the molecular formula C29H38F2O and a molecular weight of 440.62 g/mol. Its IUPAC name is 1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene
PubChem CID141091997
Molecular FormulaC29H38F2O
Molecular Weight440.62 g/mol
Exact Mass440.29
IUPAC Name1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene
SMILESCCCCCCCCCCCCCCc1ccc(C#Cc2ccc(F)c(F)c2OC)cc1
InChIInChI=1S/C29H38F2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-16-18-25(19-17-24)20-21-26-22-23-27(30)28(31)29(26)32-2/h16-19,22-23H,3-15H2,1-2H3
InChIKeyMXHYUZMHAZERQY-UHFFFAOYSA-N
XLogP8.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 58.62
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-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
4-chloro-2-fluoro-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 139730169
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
1-ethoxy-2,3-difluoro-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 67864562
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
4-chloro-2-fluoro-1-[2-[4-(4-hexylphenyl)phenyl]ethynyl]benzene
CID 139730162
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
1-ethoxy-2,3-difluoro-4-[2-[4-(4-heptylphenyl)phenyl]ethynyl]benzene
CID 67864671

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene?
The IUPAC name of 1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene (CID 141091997) is 1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene.
What is the SMILES notation for 1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene?
The canonical SMILES for 1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene is CCCCCCCCCCCCCCc1ccc(C#Cc2ccc(F)c(F)c2OC)cc1.
What is the InChIKey of 1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene?
The InChIKey is MXHYUZMHAZERQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24-16-18-25(19-17-24)20-21-26-22-23-27(30)28(31)29(26)32-2/h16-19,22-23H,3-15H2,1-2H3.
What are the key properties of 1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene?
1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene has a molecular weight of 440.62 g/mol, XLogP of 8.62, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methoxy-4-[2-(4-tetradecylphenyl)ethynyl]benzene is sourced from PubChem (CID 141091997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).