2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene

C25H18ClF — CID 22044710

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene
SMILESCCCc1ccc2c(ccc3cc(C#Cc4ccc(Cl)c(F)c4)ccc32)c1
InChIInChI=1S/C25H18ClF/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(26)25(27)16-19/h6-16H,2-3H2,1H3
InChIKeyODSUGXJDJLKFID-UHFFFAOYSA-N
MW372.87 g/mol
LogP7.14
Rot. Bonds2

About 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene (PubChem CID 22044710) has the molecular formula C25H18ClF and a molecular weight of 372.87 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene
PubChem CID22044710
Molecular FormulaC25H18ClF
Molecular Weight372.87 g/mol
Exact Mass372.11
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene
SMILESCCCc1ccc2c(ccc3cc(C#Cc4ccc(Cl)c(F)c4)ccc32)c1
InChIInChI=1S/C25H18ClF/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(26)25(27)16-19/h6-16H,2-3H2,1H3
InChIKeyODSUGXJDJLKFID-UHFFFAOYSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.87
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene (CID 22044710) is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene is CCCc1ccc2c(ccc3cc(C#Cc4ccc(Cl)c(F)c4)ccc32)c1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene?
The InChIKey is ODSUGXJDJLKFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF/c1-2-3-17-6-11-22-20(14-17)9-10-21-15-18(7-12-23(21)22)4-5-19-8-13-24(26)25(27)16-19/h6-16H,2-3H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene?
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene has a molecular weight of 372.87 g/mol, XLogP of 7.14, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propylphenanthrene is sourced from PubChem (CID 22044710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).