2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene

C26H23F — CID 139764838

IUPAC2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
SMILESC/C=C/CCc1ccc(C#Cc2ccc(-c3ccc(C)cc3F)cc2)cc1
InChIInChI=1S/C26H23F/c1-3-4-5-6-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-7-20(2)19-26(25)27/h3-4,7-11,14-19H,5-6H2,1-2H3/b4-3+
InChIKeyBOUIFSATMQLFDZ-ONEGZZNKSA-N
MW354.47 g/mol
LogP6.71
Rot. Bonds4

About 2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene

2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene (PubChem CID 139764838) has the molecular formula C26H23F and a molecular weight of 354.47 g/mol. Its IUPAC name is 2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
PubChem CID139764838
Molecular FormulaC26H23F
Molecular Weight354.47 g/mol
Exact Mass354.18
IUPAC Name2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
SMILESC/C=C/CCc1ccc(C#Cc2ccc(-c3ccc(C)cc3F)cc2)cc1
InChIInChI=1S/C26H23F/c1-3-4-5-6-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-7-20(2)19-26(25)27/h3-4,7-11,14-19H,5-6H2,1-2H3/b4-3+
InChIKeyBOUIFSATMQLFDZ-ONEGZZNKSA-N
XLogP6.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 56.71
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'}

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Related Compounds

1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139799028
1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene
CID 144975618
1-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
CID 139754130
4-(4-ethylphenyl)-2-fluoro-1-(4-propylphenyl)benzene;1-methyl-4-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 144644200
1-(4-but-3-enylphenyl)-4-(4-ethylphenyl)-2-fluorobenzene;4-(4-but-3-enylphenyl)-1-(4-ethylphenyl)-2-fluorobenzene;1-(4-but-3-enylphenyl)-2-fluoro-4-(4-methylphenyl)benzene;4-(4-but-3-enylphenyl)-2-fluoro-1-(4-methylphenyl)benzene;4-(4-ethylphenyl)-2-fluoro-1-[4-[(E)-pent-3-enyl]phenyl]benzene
CID 161078313
1-(4-ethylphenyl)-2-fluoro-4-(4-pent-3-enylphenyl)benzene
CID 76678385
4-[3-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]benzenethiol
CID 129130534
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
CID 139799013
2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139875768
1,2,3-trifluoro-5-[2-[4-(2-fluoro-4-methylphenyl)phenyl]ethynyl]benzene
CID 22886253
1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene
CID 139875847
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
CID 139877090

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene?
The IUPAC name of 2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene (CID 139764838) is 2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene.
What is the SMILES notation for 2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene?
The canonical SMILES for 2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene is C/C=C/CCc1ccc(C#Cc2ccc(-c3ccc(C)cc3F)cc2)cc1.
What is the InChIKey of 2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene?
The InChIKey is BOUIFSATMQLFDZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H23F/c1-3-4-5-6-21-8-10-22(11-9-21)12-13-23-14-16-24(17-15-23)25-18-7-20(2)19-26(25)27/h3-4,7-11,14-19H,5-6H2,1-2H3/b4-3+.
What are the key properties of 2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene?
2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene has a molecular weight of 354.47 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene is sourced from PubChem (CID 139764838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).