5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane

C25H25ClF3NS — CID 142128901

IUPAC5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane
SMILESC=C/C(=C\C=C\c1ccc(C2CCC(c3ccccc3Cl)=N2)cc1)SC(F)(F)F.CC
InChIInChI=1S/C23H19ClF3NS.C2H6/c1-2-18(29-23(25,26)27)7-5-6-16-10-12-17(13-11-16)21-14-15-22(28-21)19-8-3-4-9-20(19)24;1-2/h2-13,21H,1,14-15H2;1-2H3/b6-5+,18-7+;
InChIKeyZJSQHYKAYWTPMK-JERLELNNSA-N
MW464.00 g/mol
LogP9.03
Rot. Bonds6

About 5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane

5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane (PubChem CID 142128901) has the molecular formula C25H25ClF3NS and a molecular weight of 464.00 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane.

Molecular Properties

Compound Name5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane
PubChem CID142128901
Molecular FormulaC25H25ClF3NS
Molecular Weight464.00 g/mol
Exact Mass463.13
IUPAC Name5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane
SMILESC=C/C(=C\C=C\c1ccc(C2CCC(c3ccccc3Cl)=N2)cc1)SC(F)(F)F.CC
InChIInChI=1S/C23H19ClF3NS.C2H6/c1-2-18(29-23(25,26)27)7-5-6-16-10-12-17(13-11-16)21-14-15-22(28-21)19-8-3-4-9-20(19)24;1-2/h2-13,21H,1,14-15H2;1-2H3/b6-5+,18-7+;
InChIKeyZJSQHYKAYWTPMK-JERLELNNSA-N
XLogP9.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.00
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane?
The IUPAC name of 5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane (CID 142128901) is 5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane.
What is the SMILES notation for 5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane?
The canonical SMILES for 5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane is C=C/C(=C\C=C\c1ccc(C2CCC(c3ccccc3Cl)=N2)cc1)SC(F)(F)F.CC.
What is the InChIKey of 5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane?
The InChIKey is ZJSQHYKAYWTPMK-JERLELNNSA-N. The full InChI is InChI=1S/C23H19ClF3NS.C2H6/c1-2-18(29-23(25,26)27)7-5-6-16-10-12-17(13-11-16)21-14-15-22(28-21)19-8-3-4-9-20(19)24;1-2/h2-13,21H,1,14-15H2;1-2H3/b6-5+,18-7+;.
What are the key properties of 5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane?
5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane has a molecular weight of 464.00 g/mol, XLogP of 9.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-2-[4-[(1E,3E)-4-(trifluoromethylsulfanyl)hexa-1,3,5-trienyl]phenyl]-3,4-dihydro-2H-pyrrole;ethane is sourced from PubChem (CID 142128901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).