2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene

C25H20ClF — CID 22045378

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene
SMILESCCCc1ccc2c(c1)CCc1cc(C#Cc3ccc(Cl)c(F)c3)ccc1-2
InChIInChI=1S/C25H20ClF/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/h6-8,11-16H,2-3,9-10H2,1H3
InChIKeyHBWKLPYEIXWAFS-UHFFFAOYSA-N
MW374.89 g/mol
LogP6.60
Rot. Bonds2

About 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene (PubChem CID 22045378) has the molecular formula C25H20ClF and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene
PubChem CID22045378
Molecular FormulaC25H20ClF
Molecular Weight374.89 g/mol
Exact Mass374.12
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene
SMILESCCCc1ccc2c(c1)CCc1cc(C#Cc3ccc(Cl)c(F)c3)ccc1-2
InChIInChI=1S/C25H20ClF/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/h6-8,11-16H,2-3,9-10H2,1H3
InChIKeyHBWKLPYEIXWAFS-UHFFFAOYSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.89
LogP ≤ 56.60
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 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene (CID 22045378) is 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene is CCCc1ccc2c(c1)CCc1cc(C#Cc3ccc(Cl)c(F)c3)ccc1-2.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene?
The InChIKey is HBWKLPYEIXWAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF/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/h6-8,11-16H,2-3,9-10H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene?
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-7-propyl-9,10-dihydrophenanthrene has a molecular weight of 374.89 g/mol, XLogP of 6.60, 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-propyl-9,10-dihydrophenanthrene is sourced from PubChem (CID 22045378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).