4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one

C23H19F4N3O3 — CID 59774909

IUPAC4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one
SMILESCCC(O)(c1nnn(Cc2ccc3c(-c4cccc(F)c4)cc(=O)oc3c2)c1C)C(F)(F)F
InChIInChI=1S/C23H19F4N3O3/c1-3-22(32,23(25,26)27)21-13(2)30(29-28-21)12-14-7-8-17-18(11-20(31)33-19(17)9-14)15-5-4-6-16(24)10-15/h4-11,32H,3,12H2,1-2H3
InChIKeyHYCRLMWKKQNEHV-UHFFFAOYSA-N
MW461.42 g/mol
LogP4.71
Rot. Bonds5

About 4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one

4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one (PubChem CID 59774909) has the molecular formula C23H19F4N3O3 and a molecular weight of 461.42 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one
PubChem CID59774909
Molecular FormulaC23H19F4N3O3
Molecular Weight461.42 g/mol
Exact Mass461.14
IUPAC Name4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one
SMILESCCC(O)(c1nnn(Cc2ccc3c(-c4cccc(F)c4)cc(=O)oc3c2)c1C)C(F)(F)F
InChIInChI=1S/C23H19F4N3O3/c1-3-22(32,23(25,26)27)21-13(2)30(29-28-21)12-14-7-8-17-18(11-20(31)33-19(17)9-14)15-5-4-6-16(24)10-15/h4-11,32H,3,12H2,1-2H3
InChIKeyHYCRLMWKKQNEHV-UHFFFAOYSA-N
XLogP4.71
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one (CID 59774909) is 4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one is CCC(O)(c1nnn(Cc2ccc3c(-c4cccc(F)c4)cc(=O)oc3c2)c1C)C(F)(F)F.
What is the InChIKey of 4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one?
The InChIKey is HYCRLMWKKQNEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O3/c1-3-22(32,23(25,26)27)21-13(2)30(29-28-21)12-14-7-8-17-18(11-20(31)33-19(17)9-14)15-5-4-6-16(24)10-15/h4-11,32H,3,12H2,1-2H3.
What are the key properties of 4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one?
4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one has a molecular weight of 461.42 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-7-[[5-methyl-4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 59774909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).