4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol

C42H35ClF6N6O5S — CID 87753580

IUPAC4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(Cl)cc4)cc(=O)oc3c2)nn1)C(F)(F)F.CCC(O)(c1cn(Cc2ccc3c(c2)OCC=C3c2ccsc2)nn1)C(F)(F)F
InChIInChI=1S/C22H17ClF3N3O3.C20H18F3N3O2S/c1-2-21(31,22(24,25)26)19-12-29(28-27-19)11-13-3-8-16-17(10-20(30)32-18(16)9-13)14-4-6-15(23)7-5-14;1-2-19(27,20(21,22)23)18-11-26(25-24-18)10-13-3-4-16-15(14-6-8-29-12-14)5-7-28-17(16)9-13/h3-10,12,31H,2,11H2,1H3;3-6,8-9,11-12,27H,2,7,10H2,1H3
InChIKeyFDDOELYBOOPVHW-UHFFFAOYSA-N
MW885.29 g/mol
LogP9.28
Rot. Bonds10

About 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol

4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol (PubChem CID 87753580) has the molecular formula C42H35ClF6N6O5S and a molecular weight of 885.29 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol
PubChem CID87753580
Molecular FormulaC42H35ClF6N6O5S
Molecular Weight885.29 g/mol
Exact Mass884.20
IUPAC Name4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol
SMILESCCC(O)(c1cn(Cc2ccc3c(-c4ccc(Cl)cc4)cc(=O)oc3c2)nn1)C(F)(F)F.CCC(O)(c1cn(Cc2ccc3c(c2)OCC=C3c2ccsc2)nn1)C(F)(F)F
InChIInChI=1S/C22H17ClF3N3O3.C20H18F3N3O2S/c1-2-21(31,22(24,25)26)19-12-29(28-27-19)11-13-3-8-16-17(10-20(30)32-18(16)9-13)14-4-6-15(23)7-5-14;1-2-19(27,20(21,22)23)18-11-26(25-24-18)10-13-3-4-16-15(14-6-8-29-12-14)5-7-28-17(16)9-13/h3-10,12,31H,2,11H2,1H3;3-6,8-9,11-12,27H,2,7,10H2,1H3
InChIKeyFDDOELYBOOPVHW-UHFFFAOYSA-N
XLogP9.28
TPSA141.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500885.29
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol?
The IUPAC name of 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol (CID 87753580) is 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol.
What is the SMILES notation for 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol?
The canonical SMILES for 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol is CCC(O)(c1cn(Cc2ccc3c(-c4ccc(Cl)cc4)cc(=O)oc3c2)nn1)C(F)(F)F.CCC(O)(c1cn(Cc2ccc3c(c2)OCC=C3c2ccsc2)nn1)C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol?
The InChIKey is FDDOELYBOOPVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O3.C20H18F3N3O2S/c1-2-21(31,22(24,25)26)19-12-29(28-27-19)11-13-3-8-16-17(10-20(30)32-18(16)9-13)14-4-6-15(23)7-5-14;1-2-19(27,20(21,22)23)18-11-26(25-24-18)10-13-3-4-16-15(14-6-8-29-12-14)5-7-28-17(16)9-13/h3-10,12,31H,2,11H2,1H3;3-6,8-9,11-12,27H,2,7,10H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol?
4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol has a molecular weight of 885.29 g/mol, XLogP of 9.28, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one;1,1,1-trifluoro-2-[1-[(4-thiophen-3-yl-2H-chromen-7-yl)methyl]triazol-4-yl]butan-2-ol is sourced from PubChem (CID 87753580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).