2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene

C22H23F — CID 22922864

IUPAC2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene
SMILESCCC/C=C/c1ccc(C#Cc2ccc(CCC)c(F)c2)cc1
InChIInChI=1S/C22H23F/c1-3-5-6-8-18-9-11-19(12-10-18)13-14-20-15-16-21(7-4-2)22(23)17-20/h6,8-12,15-17H,3-5,7H2,1-2H3/b8-6+
InChIKeyYCCOEPVMJCMBOT-SOFGYWHQSA-N
MW306.42 g/mol
LogP5.99
Rot. Bonds5

About 2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene

2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene (PubChem CID 22922864) has the molecular formula C22H23F and a molecular weight of 306.42 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene
PubChem CID22922864
Molecular FormulaC22H23F
Molecular Weight306.42 g/mol
Exact Mass306.18
IUPAC Name2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene
SMILESCCC/C=C/c1ccc(C#Cc2ccc(CCC)c(F)c2)cc1
InChIInChI=1S/C22H23F/c1-3-5-6-8-18-9-11-19(12-10-18)13-14-20-15-16-21(7-4-2)22(23)17-20/h6,8-12,15-17H,3-5,7H2,1-2H3/b8-6+
InChIKeyYCCOEPVMJCMBOT-SOFGYWHQSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.42
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[2-(4-pent-1-enylphenyl)ethynyl]benzonitrile
CID 54027574
4-[2-[4-[2-(3-fluoro-4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 22112379
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
1-pent-1-enyl-4-[2-(4-pent-1-ynylphenyl)ethynyl]benzene
CID 54400583
4-[(E)-pent-1-enyl]benzonitrile
CID 15363946
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
1-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]-2,3-difluoro-4-propylbenzene
CID 58141688
3-fluoro-4-propylbenzaldehyde
CID 88903432
2,3-difluoro-1-[(E)-2-[4-(2-fluoro-4-prop-1-ynylphenyl)phenyl]ethenyl]-4-propylbenzene;molecular hydrogen
CID 159123945
1,3-difluoro-5-[4-[4-[(E)-pent-1-enyl]phenyl]butyl]-2-propylbenzene
CID 22991673
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene?
The IUPAC name of 2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene (CID 22922864) is 2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene.
What is the SMILES notation for 2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene?
The canonical SMILES for 2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene is CCC/C=C/c1ccc(C#Cc2ccc(CCC)c(F)c2)cc1.
What is the InChIKey of 2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene?
The InChIKey is YCCOEPVMJCMBOT-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H23F/c1-3-5-6-8-18-9-11-19(12-10-18)13-14-20-15-16-21(7-4-2)22(23)17-20/h6,8-12,15-17H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of 2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene?
2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene has a molecular weight of 306.42 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-[(E)-pent-1-enyl]phenyl]ethynyl]-1-propylbenzene is sourced from PubChem (CID 22922864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).