3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene

C22H14ClF — CID 134887795

IUPAC3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene
SMILESFc1ccc(/C=C/c2ccc3ccc4ccccc4c3c2)c(Cl)c1
InChIInChI=1S/C22H14ClF/c23-22-14-19(24)12-11-18(22)8-6-15-5-7-17-10-9-16-3-1-2-4-20(16)21(17)13-15/h1-14H/b8-6+
InChIKeyCKSQKXRSMWLKGJ-SOFGYWHQSA-N
MW332.81 g/mol
LogP6.96
Rot. Bonds2

About 3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene

3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene (PubChem CID 134887795) has the molecular formula C22H14ClF and a molecular weight of 332.81 g/mol. Its IUPAC name is 3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene.

Molecular Properties

Compound Name3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene
PubChem CID134887795
Molecular FormulaC22H14ClF
Molecular Weight332.81 g/mol
Exact Mass332.08
IUPAC Name3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene
SMILESFc1ccc(/C=C/c2ccc3ccc4ccccc4c3c2)c(Cl)c1
InChIInChI=1S/C22H14ClF/c23-22-14-19(24)12-11-18(22)8-6-15-5-7-17-10-9-16-3-1-2-4-20(16)21(17)13-15/h1-14H/b8-6+
InChIKeyCKSQKXRSMWLKGJ-SOFGYWHQSA-N
XLogP6.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.81
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene?
The IUPAC name of 3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene (CID 134887795) is 3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene.
What is the SMILES notation for 3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene?
The canonical SMILES for 3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene is Fc1ccc(/C=C/c2ccc3ccc4ccccc4c3c2)c(Cl)c1.
What is the InChIKey of 3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene?
The InChIKey is CKSQKXRSMWLKGJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H14ClF/c23-22-14-19(24)12-11-18(22)8-6-15-5-7-17-10-9-16-3-1-2-4-20(16)21(17)13-15/h1-14H/b8-6+.
What are the key properties of 3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene?
3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene has a molecular weight of 332.81 g/mol, XLogP of 6.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(2-chloro-4-fluorophenyl)ethenyl]phenanthrene is sourced from PubChem (CID 134887795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).