2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene

C25H18F4 — CID 139799013

IUPAC2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
SMILESC/C=C/CCc1ccc(C#Cc2cc(F)c(-c3ccc(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H18F4/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-14-23(28)25(24(29)15-19)20-12-13-21(26)22(27)16-20/h2-3,6-9,12-16H,4-5H2,1H3/b3-2+
InChIKeyWMNFANQFLYORCY-NSCUHMNNSA-N
MW394.41 g/mol
LogP6.82
Rot. Bonds4

About 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene

2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene (PubChem CID 139799013) has the molecular formula C25H18F4 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
PubChem CID139799013
Molecular FormulaC25H18F4
Molecular Weight394.41 g/mol
Exact Mass394.13
IUPAC Name2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene
SMILESC/C=C/CCc1ccc(C#Cc2cc(F)c(-c3ccc(F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H18F4/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-14-23(28)25(24(29)15-19)20-12-13-21(26)22(27)16-20/h2-3,6-9,12-16H,4-5H2,1H3/b3-2+
InChIKeyWMNFANQFLYORCY-NSCUHMNNSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 56.82
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-fluoro-4-[4-[2-(4-pent-3-enylphenyl)ethynyl]phenyl]benzene
CID 139754130
1,2,3-trifluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139799028
2-fluoro-4-methyl-1-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]benzene
CID 139764838
1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-2-(trifluoromethoxy)benzene
CID 139750895
4-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-1,2-difluorobenzene
CID 139799047
1,3-difluoro-5-[2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]-2-(trifluoromethyl)benzene
CID 144975618
5-[2-(4-but-3-enylphenyl)ethynyl]-1,3-difluoro-2-(4-fluorophenyl)benzene
CID 139799035
1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279
1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857984
2-fluoro-4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-1-(trifluoromethoxy)benzene
CID 139750903
1,3-difluoro-5-[2-(4-hex-5-enylphenyl)ethynyl]-2-(3,4,5-trifluorophenyl)benzene
CID 139799022
2-fluoro-6-[2-[2-fluoro-4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857042

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene?
The IUPAC name of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene (CID 139799013) is 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene?
The canonical SMILES for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene is C/C=C/CCc1ccc(C#Cc2cc(F)c(-c3ccc(F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene?
The InChIKey is WMNFANQFLYORCY-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H18F4/c1-2-3-4-5-17-6-8-18(9-7-17)10-11-19-14-23(28)25(24(29)15-19)20-12-13-21(26)22(27)16-20/h2-3,6-9,12-16H,4-5H2,1H3/b3-2+.
What are the key properties of 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene?
2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene has a molecular weight of 394.41 g/mol, XLogP of 6.82, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 139799013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).