5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene

C37H35F5 — CID 123698965

IUPAC5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene
SMILESC=CCCCCCCc1c(F)cc(-c2ccc(-c3ccc(CCc4ccc(C(F)=C(C)F)cc4)cc3)cc2F)cc1F
InChIInChI=1S/C37H35F5/c1-3-4-5-6-7-8-9-33-35(40)23-31(24-36(33)41)32-21-20-30(22-34(32)39)28-16-12-26(13-17-28)10-11-27-14-18-29(19-15-27)37(42)25(2)38/h3,12-24H,1,4-11H2,2H3
InChIKeyRQLWQINEQUFRLV-UHFFFAOYSA-N
MW574.68 g/mol
LogP11.53
Rot. Bonds13

About 5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene

5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene (PubChem CID 123698965) has the molecular formula C37H35F5 and a molecular weight of 574.68 g/mol. Its IUPAC name is 5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene.

Molecular Properties

Compound Name5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene
PubChem CID123698965
Molecular FormulaC37H35F5
Molecular Weight574.68 g/mol
Exact Mass574.27
IUPAC Name5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene
SMILESC=CCCCCCCc1c(F)cc(-c2ccc(-c3ccc(CCc4ccc(C(F)=C(C)F)cc4)cc3)cc2F)cc1F
InChIInChI=1S/C37H35F5/c1-3-4-5-6-7-8-9-33-35(40)23-31(24-36(33)41)32-21-20-30(22-34(32)39)28-16-12-26(13-17-28)10-11-27-14-18-29(19-15-27)37(42)25(2)38/h3,12-24H,1,4-11H2,2H3
InChIKeyRQLWQINEQUFRLV-UHFFFAOYSA-N
XLogP11.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-but-3-enyl-5-[4-[2-[4-[4-(1,2-difluorohex-1-enyl)-2-fluorophenyl]-2-fluorophenyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 123708542
5-[4-[4-[4-(1,2-difluorohexa-1,5-dienyl)phenyl]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123182329
4-(4-but-3-enylphenyl)-2-fluoro-1-(4-propylphenyl)benzene
CID 118136047
5-[4-(4-but-3-enylphenyl)-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 59207606
5-[4-[1,2-difluoro-2-[4-(4-propylphenyl)phenyl]ethenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 123579060
4-(4-butylphenyl)-2-fluoro-1-[4-[(Z)-4-fluoropent-3-enyl]phenyl]benzene
CID 158187242
N-[[4-(4-butylphenyl)-3-fluorophenyl]methylideneamino]-1-(4-hept-6-enylphenyl)methanimine
CID 54176611
1-hex-5-enyl-4-(4-methylphenyl)benzene
CID 59812350
2,6-difluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenol
CID 139457352
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129
5-[4-[4-[4-(1,2-difluoroprop-1-enyl)phenyl]phenyl]-2-fluorophenyl]-2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluorobenzene
CID 123815222
[(E)-5-[4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]pent-2-en-2-yl]phosphane
CID 142376956

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene?
The IUPAC name of 5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene (CID 123698965) is 5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene.
What is the SMILES notation for 5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene?
The canonical SMILES for 5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene is C=CCCCCCCc1c(F)cc(-c2ccc(-c3ccc(CCc4ccc(C(F)=C(C)F)cc4)cc3)cc2F)cc1F.
What is the InChIKey of 5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene?
The InChIKey is RQLWQINEQUFRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F5/c1-3-4-5-6-7-8-9-33-35(40)23-31(24-36(33)41)32-21-20-30(22-34(32)39)28-16-12-26(13-17-28)10-11-27-14-18-29(19-15-27)37(42)25(2)38/h3,12-24H,1,4-11H2,2H3.
What are the key properties of 5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene?
5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene has a molecular weight of 574.68 g/mol, XLogP of 11.53, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[2-[4-(1,2-difluoroprop-1-enyl)phenyl]ethyl]phenyl]-2-fluorophenyl]-1,3-difluoro-2-oct-7-enylbenzene is sourced from PubChem (CID 123698965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).