1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene

C25H21F — CID 123393655

IUPAC1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene
SMILESC=CCc1cc(C)cc(F)c1C#Cc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21F/c1-4-5-23-16-19(3)17-25(26)24(23)15-10-20-8-13-22(14-9-20)21-11-6-18(2)7-12-21/h4,6-9,11-14,16-17H,1,5H2,2-3H3
InChIKeyRMUAWDYAONJHQB-UHFFFAOYSA-N
MW340.44 g/mol
LogP6.24
Rot. Bonds3

About 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene

1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene (PubChem CID 123393655) has the molecular formula C25H21F and a molecular weight of 340.44 g/mol. Its IUPAC name is 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene.

Molecular Properties

Compound Name1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene
PubChem CID123393655
Molecular FormulaC25H21F
Molecular Weight340.44 g/mol
Exact Mass340.16
IUPAC Name1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene
SMILESC=CCc1cc(C)cc(F)c1C#Cc1ccc(-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H21F/c1-4-5-23-16-19(3)17-25(26)24(23)15-10-20-8-13-22(14-9-20)21-11-6-18(2)7-12-21/h4,6-9,11-14,16-17H,1,5H2,2-3H3
InChIKeyRMUAWDYAONJHQB-UHFFFAOYSA-N
XLogP6.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.44
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene 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

4,4,5,5-tetramethyl-2-[5-methyl-2-[2-(4-methylphenyl)ethynyl]-3-prop-2-enylphenyl]-1,3,2-dioxaborolane
CID 132594703
6-[2-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858828
1-[4-[2-[2-ethyl-6-fluoro-4-[4-(4-methylphenyl)phenyl]phenyl]ethynyl]phenyl]-2,5-difluoro-4-methylbenzene
CID 134376168
2-[4-[3-fluoro-5-methyl-4-[2-(4-methylphenyl)ethynyl]phenyl]phenyl]-6-methylnaphthalene
CID 134376165
1-ethyl-3-fluoro-2-[2-[4-[2-fluoro-4-[2-[4-(2-fluoro-4-propylphenyl)phenyl]ethyl]phenyl]phenyl]ethynyl]-5-methylbenzene
CID 134371288
2-fluoro-1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 20683308
5-but-3-enyl-2-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1,3-difluorobenzene
CID 67683002
2-[2-[2,6-difluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858937
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
2-[2-[4-(2,6-difluoro-4-methylphenyl)-2,6-difluorophenyl]ethynyl]-6-fluoronaphthalene
CID 139859144
1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 168948683
1,2,4,5-tetrafluoro-3-[2-(4-methylphenyl)ethynyl]-6-[2-(2,4,6-trimethylphenyl)ethynyl]benzene
CID 21359675

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene?
The IUPAC name of 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene (CID 123393655) is 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene.
What is the SMILES notation for 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene?
The canonical SMILES for 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene is C=CCc1cc(C)cc(F)c1C#Cc1ccc(-c2ccc(C)cc2)cc1.
What is the InChIKey of 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene?
The InChIKey is RMUAWDYAONJHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F/c1-4-5-23-16-19(3)17-25(26)24(23)15-10-20-8-13-22(14-9-20)21-11-6-18(2)7-12-21/h4,6-9,11-14,16-17H,1,5H2,2-3H3.
What are the key properties of 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene?
1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene has a molecular weight of 340.44 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-methyl-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-3-prop-2-enylbenzene is sourced from PubChem (CID 123393655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).