7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C28H32ClF — CID 22045620

IUPAC7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCCCCC1CCC2c3ccc(C#Cc4ccc(Cl)c(F)c4)cc3CCC2C1
InChIInChI=1S/C28H32ClF/c1-2-3-4-5-6-20-9-14-25-23(17-20)12-13-24-18-21(10-15-26(24)25)7-8-22-11-16-27(29)28(30)19-22/h10-11,15-16,18-20,23,25H,2-6,9,12-14,17H2,1H3
InChIKeyWRUJNLJKOQLILG-UHFFFAOYSA-N
MW423.02 g/mol
LogP8.30
Rot. Bonds5

About 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 22045620) has the molecular formula C28H32ClF and a molecular weight of 423.02 g/mol. Its IUPAC name is 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

Compound Name7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
PubChem CID22045620
Molecular FormulaC28H32ClF
Molecular Weight423.02 g/mol
Exact Mass422.22
IUPAC Name7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILESCCCCCCC1CCC2c3ccc(C#Cc4ccc(Cl)c(F)c4)cc3CCC2C1
InChIInChI=1S/C28H32ClF/c1-2-3-4-5-6-20-9-14-25-23(17-20)12-13-24-18-21(10-15-26(24)25)7-8-22-11-16-27(29)28(30)19-22/h10-11,15-16,18-20,23,25H,2-6,9,12-14,17H2,1H3
InChIKeyWRUJNLJKOQLILG-UHFFFAOYSA-N
XLogP8.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.02
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The IUPAC name of 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 22045620) is 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.
What is the SMILES notation for 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The canonical SMILES for 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CCCCCCC1CCC2c3ccc(C#Cc4ccc(Cl)c(F)c4)cc3CCC2C1.
What is the InChIKey of 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
The InChIKey is WRUJNLJKOQLILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF/c1-2-3-4-5-6-20-9-14-25-23(17-20)12-13-24-18-21(10-15-26(24)25)7-8-22-11-16-27(29)28(30)19-22/h10-11,15-16,18-20,23,25H,2-6,9,12-14,17H2,1H3.
What are the key properties of 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?
7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 423.02 g/mol, XLogP of 8.30, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 22045620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).