2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one

C25H18ClFN4O2 — CID 123131754

IUPAC2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(CNc4ccc(F)cc4)nn3)cc12
InChIInChI=1S/C25H18ClFN4O2/c26-18-4-2-17(3-5-18)25-12-23(32)22-11-16(1-10-24(22)33-25)14-31-15-21(29-30-31)13-28-20-8-6-19(27)7-9-20/h1-12,15,28H,13-14H2
InChIKeyGJCGOFDWDIVOQC-UHFFFAOYSA-N
MW460.90 g/mol
LogP5.50
Rot. Bonds6

About 2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one

2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one (PubChem CID 123131754) has the molecular formula C25H18ClFN4O2 and a molecular weight of 460.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one
PubChem CID123131754
Molecular FormulaC25H18ClFN4O2
Molecular Weight460.90 g/mol
Exact Mass460.11
IUPAC Name2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(CNc4ccc(F)cc4)nn3)cc12
InChIInChI=1S/C25H18ClFN4O2/c26-18-4-2-17(3-5-18)25-12-23(32)22-11-16(1-10-24(22)33-25)14-31-15-21(29-30-31)13-28-20-8-6-19(27)7-9-20/h1-12,15,28H,13-14H2
InChIKeyGJCGOFDWDIVOQC-UHFFFAOYSA-N
XLogP5.50
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.90
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one?
The IUPAC name of 2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one (CID 123131754) is 2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one is O=c1cc(-c2ccc(Cl)cc2)oc2ccc(Cn3cc(CNc4ccc(F)cc4)nn3)cc12.
What is the InChIKey of 2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one?
The InChIKey is GJCGOFDWDIVOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O2/c26-18-4-2-17(3-5-18)25-12-23(32)22-11-16(1-10-24(22)33-25)14-31-15-21(29-30-31)13-28-20-8-6-19(27)7-9-20/h1-12,15,28H,13-14H2.
What are the key properties of 2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one?
2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one has a molecular weight of 460.90 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-[[4-[(4-fluoroanilino)methyl]triazol-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 123131754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).