7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile

C27H15Cl2FN2O2 — CID 23370168

IUPAC7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile
SMILESN#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc(-c4ccc(Cl)cc4Cl)c3)cc2n1
InChIInChI=1S/C27H15Cl2FN2O2/c28-19-2-4-23(26(29)10-19)18-8-20(30)11-22(9-18)34-14-16-1-3-24-25(17-5-6-33-15-17)12-21(13-31)32-27(24)7-16/h1-12,15H,14H2
InChIKeyQOWPZPHSZGVFDS-UHFFFAOYSA-N
MW489.33 g/mol
LogP8.06
Rot. Bonds5

About 7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile

7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile (PubChem CID 23370168) has the molecular formula C27H15Cl2FN2O2 and a molecular weight of 489.33 g/mol. Its IUPAC name is 7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile.

Molecular Properties

Compound Name7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile
PubChem CID23370168
Molecular FormulaC27H15Cl2FN2O2
Molecular Weight489.33 g/mol
Exact Mass488.05
IUPAC Name7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile
SMILESN#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc(-c4ccc(Cl)cc4Cl)c3)cc2n1
InChIInChI=1S/C27H15Cl2FN2O2/c28-19-2-4-23(26(29)10-19)18-8-20(30)11-22(9-18)34-14-16-1-3-24-25(17-5-6-33-15-17)12-21(13-31)32-27(24)7-16/h1-12,15H,14H2
InChIKeyQOWPZPHSZGVFDS-UHFFFAOYSA-N
XLogP8.06
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.33
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile?
The IUPAC name of 7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile (CID 23370168) is 7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile.
What is the SMILES notation for 7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile?
The canonical SMILES for 7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile is N#Cc1cc(-c2ccoc2)c2ccc(COc3cc(F)cc(-c4ccc(Cl)cc4Cl)c3)cc2n1.
What is the InChIKey of 7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile?
The InChIKey is QOWPZPHSZGVFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Cl2FN2O2/c28-19-2-4-23(26(29)10-19)18-8-20(30)11-22(9-18)34-14-16-1-3-24-25(17-5-6-33-15-17)12-21(13-31)32-27(24)7-16/h1-12,15H,14H2.
What are the key properties of 7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile?
7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile has a molecular weight of 489.33 g/mol, XLogP of 8.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-(2,4-dichlorophenyl)-5-fluorophenoxy]methyl]-4-(furan-3-yl)quinoline-2-carbonitrile is sourced from PubChem (CID 23370168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).