1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene

C25H22ClF — CID 22044615

IUPAC1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC1CCc2c(ccc3ccccc23)C1C#Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C25H22ClF/c1-2-5-18-10-13-22-20-7-4-3-6-19(20)11-14-23(22)21(18)12-8-17-9-15-24(26)25(27)16-17/h3-4,6-7,9,11,14-16,18,21H,2,5,10,13H2,1H3
InChIKeyVZADGWRIIOUTGJ-UHFFFAOYSA-N
MW376.90 g/mol
LogP7.13
Rot. Bonds2

About 1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene

1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene (PubChem CID 22044615) has the molecular formula C25H22ClF and a molecular weight of 376.90 g/mol. Its IUPAC name is 1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene
PubChem CID22044615
Molecular FormulaC25H22ClF
Molecular Weight376.90 g/mol
Exact Mass376.14
IUPAC Name1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene
SMILESCCCC1CCc2c(ccc3ccccc23)C1C#Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C25H22ClF/c1-2-5-18-10-13-22-20-7-4-3-6-19(20)11-14-23(22)21(18)12-8-17-9-15-24(26)25(27)16-17/h3-4,6-7,9,11,14-16,18,21H,2,5,10,13H2,1H3
InChIKeyVZADGWRIIOUTGJ-UHFFFAOYSA-N
XLogP7.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.90
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of 1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene (CID 22044615) is 1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for 1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for 1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene is CCCC1CCc2c(ccc3ccccc23)C1C#Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is VZADGWRIIOUTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF/c1-2-5-18-10-13-22-20-7-4-3-6-19(20)11-14-23(22)21(18)12-8-17-9-15-24(26)25(27)16-17/h3-4,6-7,9,11,14-16,18,21H,2,5,10,13H2,1H3.
What are the key properties of 1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene?
1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 376.90 g/mol, XLogP of 7.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3-fluorophenyl)ethynyl]-2-propyl-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 22044615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).