2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene

C22H20ClFO2S — CID 91377794

IUPAC2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene
SMILESCOc1ccc(SCCCOc2ccc(F)cc2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C22H20ClFO2S/c1-25-22-11-10-20(15-21(22)16-4-2-5-17(23)14-16)27-13-3-12-26-19-8-6-18(24)7-9-19/h2,4-11,14-15H,3,12-13H2,1H3
InChIKeyPZRGXNUTGNQNTP-UHFFFAOYSA-N
MW402.92 g/mol
LogP6.72
Rot. Bonds8

About 2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene

2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene (PubChem CID 91377794) has the molecular formula C22H20ClFO2S and a molecular weight of 402.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene
PubChem CID91377794
Molecular FormulaC22H20ClFO2S
Molecular Weight402.92 g/mol
Exact Mass402.09
IUPAC Name2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene
SMILESCOc1ccc(SCCCOc2ccc(F)cc2)cc1-c1cccc(Cl)c1
InChIInChI=1S/C22H20ClFO2S/c1-25-22-11-10-20(15-21(22)16-4-2-5-17(23)14-16)27-13-3-12-26-19-8-6-18(24)7-9-19/h2,4-11,14-15H,3,12-13H2,1H3
InChIKeyPZRGXNUTGNQNTP-UHFFFAOYSA-N
XLogP6.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene?
The IUPAC name of 2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene (CID 91377794) is 2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene.
What is the SMILES notation for 2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene?
The canonical SMILES for 2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene is COc1ccc(SCCCOc2ccc(F)cc2)cc1-c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene?
The InChIKey is PZRGXNUTGNQNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFO2S/c1-25-22-11-10-20(15-21(22)16-4-2-5-17(23)14-16)27-13-3-12-26-19-8-6-18(24)7-9-19/h2,4-11,14-15H,3,12-13H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene?
2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene has a molecular weight of 402.92 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-[3-(4-fluorophenoxy)propylsulfanyl]-1-methoxybenzene is sourced from PubChem (CID 91377794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).