1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene

C25H19FO — CID 21359662

IUPAC1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1C#Cc1ccc(C#Cc2ccc(C)cc2F)cc1
InChIInChI=1S/C25H19FO/c1-18-4-12-22(24(26)16-18)14-10-20-6-8-21(9-7-20)11-15-23-13-5-19(2)17-25(23)27-3/h4-9,12-13,16-17H,1-3H3
InChIKeyKGHQDLJYPVURJN-UHFFFAOYSA-N
MW354.42 g/mol
LogP5.25
Rot. Bonds1

About 1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene

1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene (PubChem CID 21359662) has the molecular formula C25H19FO and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene.

Molecular Properties

Compound Name1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene
PubChem CID21359662
Molecular FormulaC25H19FO
Molecular Weight354.42 g/mol
Exact Mass354.14
IUPAC Name1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene
SMILESCOc1cc(C)ccc1C#Cc1ccc(C#Cc2ccc(C)cc2F)cc1
InChIInChI=1S/C25H19FO/c1-18-4-12-22(24(26)16-18)14-10-20-6-8-21(9-7-20)11-15-23-13-5-19(2)17-25(23)27-3/h4-9,12-13,16-17H,1-3H3
InChIKeyKGHQDLJYPVURJN-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 55.25
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

1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359627
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene
CID 70820083
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
CID 22922848
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 22112182
1-ethynyl-4-[2-(2-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 54001009
2-fluoro-1-[2-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]-3-methylphenyl]ethynyl]-4-methylbenzene;1-[2-(2-fluoro-4-methylphenyl)ethynyl]-4-[2-(3-fluoro-4-methylphenyl)ethynyl]-2-methylbenzene
CID 91546955
2-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-1,3,5-trimethylbenzene;1,3,5-trimethyl-2-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 91012737
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
CID 20683361
3-fluoro-4-[2-(4-hydroxy-2-methoxyphenyl)ethynyl]benzonitrile
CID 121271360

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene?
The IUPAC name of 1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene (CID 21359662) is 1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene.
What is the SMILES notation for 1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene?
The canonical SMILES for 1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene is COc1cc(C)ccc1C#Cc1ccc(C#Cc2ccc(C)cc2F)cc1.
What is the InChIKey of 1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene?
The InChIKey is KGHQDLJYPVURJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FO/c1-18-4-12-22(24(26)16-18)14-10-20-6-8-21(9-7-20)11-15-23-13-5-19(2)17-25(23)27-3/h4-9,12-13,16-17H,1-3H3.
What are the key properties of 1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene?
1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene has a molecular weight of 354.42 g/mol, XLogP of 5.25, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene is sourced from PubChem (CID 21359662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).