2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene

C22H15F3O — CID 70820083

IUPAC2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene
SMILESCOc1ccc(-c2ccc(C#Cc3ccc(C)cc3F)cc2)c(F)c1F
InChIInChI=1S/C22H15F3O/c1-14-3-7-17(19(23)13-14)10-6-15-4-8-16(9-5-15)18-11-12-20(26-2)22(25)21(18)24/h3-5,7-9,11-13H,1-2H3
InChIKeyUMMVJNAOSCXQTC-UHFFFAOYSA-N
MW352.36 g/mol
LogP5.49
Rot. Bonds2

About 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene

2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene (PubChem CID 70820083) has the molecular formula C22H15F3O and a molecular weight of 352.36 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene
PubChem CID70820083
Molecular FormulaC22H15F3O
Molecular Weight352.36 g/mol
Exact Mass352.11
IUPAC Name2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene
SMILESCOc1ccc(-c2ccc(C#Cc3ccc(C)cc3F)cc2)c(F)c1F
InChIInChI=1S/C22H15F3O/c1-14-3-7-17(19(23)13-14)10-6-15-4-8-16(9-5-15)18-11-12-20(26-2)22(25)21(18)24/h3-5,7-9,11-13H,1-2H3
InChIKeyUMMVJNAOSCXQTC-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2-methoxy-4-methylbenzene
CID 21359662
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-5-methoxy-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359627
1-[2-(2-fluoro-4-methylphenyl)ethynyl]-2,5-dimethyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 21359625
1-[2-[4-[2-(2,4-dimethylphenyl)ethynyl]phenyl]ethynyl]-2-fluoro-4-methylbenzene
CID 21359661
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
CID 22886253
6-[2-(2,3-difluoro-4-methoxyphenyl)ethynyl]-2,3-difluoronaphthalene
CID 139854060
1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-methylbenzene
CID 22922848
1,2-difluoro-6-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]naphthalene
CID 139846851
2,3-difluoro-1-[2-fluoro-4-(4-methylphenyl)phenyl]-4-methoxybenzene;ethane
CID 142330852
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,3-dimethyl-2-[2-(4-methylphenyl)ethynyl]benzene
CID 21360172
2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
CID 20683303
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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene?
The IUPAC name of 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene (CID 70820083) is 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene.
What is the SMILES notation for 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene?
The canonical SMILES for 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene is COc1ccc(-c2ccc(C#Cc3ccc(C)cc3F)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene?
The InChIKey is UMMVJNAOSCXQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3O/c1-14-3-7-17(19(23)13-14)10-6-15-4-8-16(9-5-15)18-11-12-20(26-2)22(25)21(18)24/h3-5,7-9,11-13H,1-2H3.
What are the key properties of 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene?
2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene has a molecular weight of 352.36 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methoxybenzene is sourced from PubChem (CID 70820083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).