1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene

C20H20F2O — CID 67858071

IUPAC1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
SMILESCCCCCCOc1ccc(C#Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H20F2O/c1-2-3-4-5-14-23-18-11-8-16(9-12-18)6-7-17-10-13-19(21)20(22)15-17/h8-13,15H,2-5,14H2,1H3
InChIKeyAZJWDVAYYGOUIM-UHFFFAOYSA-N
MW314.38 g/mol
LogP5.32
Rot. Bonds6

About 1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene

1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene (PubChem CID 67858071) has the molecular formula C20H20F2O and a molecular weight of 314.38 g/mol. Its IUPAC name is 1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
PubChem CID67858071
Molecular FormulaC20H20F2O
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
SMILESCCCCCCOc1ccc(C#Cc2ccc(F)c(F)c2)cc1
InChIInChI=1S/C20H20F2O/c1-2-3-4-5-14-23-18-11-8-16(9-12-18)6-7-17-10-13-19(21)20(22)15-17/h8-13,15H,2-5,14H2,1H3
InChIKeyAZJWDVAYYGOUIM-UHFFFAOYSA-N
XLogP5.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.38
LogP ≤ 55.32
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-4-[2-(4-heptoxyphenyl)ethynyl]phenol
CID 58721263
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-fluoro-4-[2-(4-pentoxyphenyl)ethynyl]benzonitrile
CID 139767001
4-chloro-2-fluoro-1-[2-(4-octoxyphenyl)ethynyl]benzene
CID 139730137
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
2,3-difluoro-6-[2-[4-[2-(2-fluoro-4-pentoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858822
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
CID 59861149
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
3-[4-[2-(4-dodecoxyphenyl)ethynyl]phenoxy]propan-1-ol
CID 4556199
4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene?
The IUPAC name of 1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene (CID 67858071) is 1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene is CCCCCCOc1ccc(C#Cc2ccc(F)c(F)c2)cc1.
What is the InChIKey of 1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene?
The InChIKey is AZJWDVAYYGOUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2O/c1-2-3-4-5-14-23-18-11-8-16(9-12-18)6-7-17-10-13-19(21)20(22)15-17/h8-13,15H,2-5,14H2,1H3.
What are the key properties of 1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene?
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene has a molecular weight of 314.38 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene is sourced from PubChem (CID 67858071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).