2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene

C28H28F2 — CID 21052682

IUPAC2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene
SMILESC/C=C/CCc1ccc(/C=C/c2ccc(CC(C)c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C28H28F2/c1-3-4-6-11-25-18-19-26(28(30)27(25)29)17-16-22-12-14-23(15-13-22)20-21(2)24-9-7-5-8-10-24/h3-5,7-10,12-19,21H,6,11,20H2,1-2H3/b4-3+,17-16+
InChIKeyNUSLXABUAGKFCO-JEIGGJACSA-N
MW402.53 g/mol
LogP7.99
Rot. Bonds8

About 2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene

2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene (PubChem CID 21052682) has the molecular formula C28H28F2 and a molecular weight of 402.53 g/mol. Its IUPAC name is 2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene
PubChem CID21052682
Molecular FormulaC28H28F2
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene
SMILESC/C=C/CCc1ccc(/C=C/c2ccc(CC(C)c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C28H28F2/c1-3-4-6-11-25-18-19-26(28(30)27(25)29)17-16-22-12-14-23(15-13-22)20-21(2)24-9-7-5-8-10-24/h3-5,7-10,12-19,21H,6,11,20H2,1-2H3/b4-3+,17-16+
InChIKeyNUSLXABUAGKFCO-JEIGGJACSA-N
XLogP7.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene?
The IUPAC name of 2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene (CID 21052682) is 2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene.
What is the SMILES notation for 2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene?
The canonical SMILES for 2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene is C/C=C/CCc1ccc(/C=C/c2ccc(CC(C)c3ccccc3)cc2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene?
The InChIKey is NUSLXABUAGKFCO-JEIGGJACSA-N. The full InChI is InChI=1S/C28H28F2/c1-3-4-6-11-25-18-19-26(28(30)27(25)29)17-16-22-12-14-23(15-13-22)20-21(2)24-9-7-5-8-10-24/h3-5,7-10,12-19,21H,6,11,20H2,1-2H3/b4-3+,17-16+.
What are the key properties of 2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene?
2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene has a molecular weight of 402.53 g/mol, XLogP of 7.99, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[(E)-pent-3-enyl]-4-[(E)-2-[4-(2-phenylpropyl)phenyl]ethenyl]benzene is sourced from PubChem (CID 21052682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).