1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene

C33H27F5 — CID 134377847

IUPAC1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene
SMILESCCCc1cc(C(F)(F)F)c(F)cc1C#Cc1ccc(CCc2ccc(-c3ccc(C)cc3F)cc2)cc1
InChIInChI=1S/C33H27F5/c1-3-4-27-20-30(33(36,37)38)32(35)21-28(27)17-14-24-9-6-23(7-10-24)8-11-25-12-15-26(16-13-25)29-18-5-22(2)19-31(29)34/h5-7,9-10,12-13,15-16,18-21H,3-4,8,11H2,1-2H3
InChIKeyYVQYHXOJYCPHBS-UHFFFAOYSA-N
MW518.57 g/mol
LogP9.10
Rot. Bonds6

About 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene

1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene (PubChem CID 134377847) has the molecular formula C33H27F5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene
PubChem CID134377847
Molecular FormulaC33H27F5
Molecular Weight518.57 g/mol
Exact Mass518.20
IUPAC Name1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene
SMILESCCCc1cc(C(F)(F)F)c(F)cc1C#Cc1ccc(CCc2ccc(-c3ccc(C)cc3F)cc2)cc1
InChIInChI=1S/C33H27F5/c1-3-4-27-20-30(33(36,37)38)32(35)21-28(27)17-14-24-9-6-23(7-10-24)8-11-25-12-15-26(16-13-25)29-18-5-22(2)19-31(29)34/h5-7,9-10,12-13,15-16,18-21H,3-4,8,11H2,1-2H3
InChIKeyYVQYHXOJYCPHBS-UHFFFAOYSA-N
XLogP9.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene 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

2-fluoro-1-(4-methylphenyl)-4-[4-(4-propylphenyl)-3-(trifluoromethyl)phenyl]benzene
CID 91411014
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-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139764838
1-fluoro-2-[2-[3-fluoro-4-[4-(2-fluoro-4-methylphenyl)phenyl]phenyl]ethynyl]-3-methyl-5-(4-propylphenyl)benzene
CID 134378005
1-[2-[4-[4-(2-ethoxyethyl)phenyl]phenyl]ethynyl]-4,5-difluoro-2-propylbenzene
CID 134371154
2-fluoro-1-[2-[4-(4-methylphenyl)phenyl]ethynyl]-4-propylbenzene
CID 163541849
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
CID 22886253
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858
2-fluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethynyl]phenyl]-4-methylbenzene
CID 20683303
4-[2-(4-butoxyphenyl)ethynyl]-2-fluoro-1-(4-propylphenyl)benzene
CID 67865378

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene (CID 134377847) is 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene is CCCc1cc(C(F)(F)F)c(F)cc1C#Cc1ccc(CCc2ccc(-c3ccc(C)cc3F)cc2)cc1.
What is the InChIKey of 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene?
The InChIKey is YVQYHXOJYCPHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F5/c1-3-4-27-20-30(33(36,37)38)32(35)21-28(27)17-14-24-9-6-23(7-10-24)8-11-25-12-15-26(16-13-25)29-18-5-22(2)19-31(29)34/h5-7,9-10,12-13,15-16,18-21H,3-4,8,11H2,1-2H3.
What are the key properties of 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene?
1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene has a molecular weight of 518.57 g/mol, XLogP of 9.10, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-5-[2-[4-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethyl]phenyl]ethynyl]-4-propyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 134377847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).