2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene

C23H16F4O — CID 67685723

IUPAC2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene
SMILESCCCOc1ccc(-c2cc(F)c(C#Cc3ccc(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C23H16F4O/c1-2-11-28-18-7-5-16(6-8-18)17-13-21(25)19(22(26)14-17)9-3-15-4-10-20(24)23(27)12-15/h4-8,10,12-14H,2,11H2,1H3
InChIKeyUPPDZBHOHPTSIL-UHFFFAOYSA-N
MW384.37 g/mol
LogP6.10
Rot. Bonds4

About 2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene

2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene (PubChem CID 67685723) has the molecular formula C23H16F4O and a molecular weight of 384.37 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene
PubChem CID67685723
Molecular FormulaC23H16F4O
Molecular Weight384.37 g/mol
Exact Mass384.11
IUPAC Name2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene
SMILESCCCOc1ccc(-c2cc(F)c(C#Cc3ccc(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C23H16F4O/c1-2-11-28-18-7-5-16(6-8-18)17-13-21(25)19(22(26)14-17)9-3-15-4-10-20(24)23(27)12-15/h4-8,10,12-14H,2,11H2,1H3
InChIKeyUPPDZBHOHPTSIL-UHFFFAOYSA-N
XLogP6.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.37
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2,6-difluoro-4-(4-pentoxyphenyl)phenyl]ethynyl]-6-fluoronaphthalene
CID 139856895
1,2-difluoro-4-[2-(4-hexoxyphenyl)ethynyl]benzene
CID 67858071
2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757161
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139857667
5-butyl-2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683143
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
2-[2-[4-(3,4-difluorophenyl)phenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 67683140
2-[2-[4-[2-(4-butoxy-2,6-difluorophenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139857768
6-[2-[4-[2-(4-butoxyphenyl)ethyl]-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858930
5-[4-(4-butyl-2-fluorophenyl)phenyl]-1-fluoro-3-methyl-2-[2-(4-propoxyphenyl)ethynyl]benzene
CID 134371249

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene?
The IUPAC name of 2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene (CID 67685723) is 2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene is CCCOc1ccc(-c2cc(F)c(C#Cc3ccc(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene?
The InChIKey is UPPDZBHOHPTSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4O/c1-2-11-28-18-7-5-16(6-8-18)17-13-21(25)19(22(26)14-17)9-3-15-4-10-20(24)23(27)12-15/h4-8,10,12-14H,2,11H2,1H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene?
2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene has a molecular weight of 384.37 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)ethynyl]-1,3-difluoro-5-(4-propoxyphenyl)benzene is sourced from PubChem (CID 67685723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).