4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one

C22H18F3N3O3 — CID 25056111

IUPAC4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(=O)oc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18F3N3O3/c1-2-21(30,22(23,24)25)19-13-28(27-26-19)12-14-8-9-16-17(15-6-4-3-5-7-15)11-20(29)31-18(16)10-14/h3-11,13,30H,2,12H2,1H3/t21-/m0/s1
InChIKeyTZHDDEFSMSEZJZ-NRFANRHFSA-N
MW429.40 g/mol
LogP4.26
Rot. Bonds5

About 4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one

4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one (PubChem CID 25056111) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
PubChem CID25056111
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one
SMILESCC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(=O)oc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H18F3N3O3/c1-2-21(30,22(23,24)25)19-13-28(27-26-19)12-14-8-9-16-17(15-6-4-3-5-7-15)11-20(29)31-18(16)10-14/h3-11,13,30H,2,12H2,1H3/t21-/m0/s1
InChIKeyTZHDDEFSMSEZJZ-NRFANRHFSA-N
XLogP4.26
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 54.26
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-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one (CID 25056111) is 4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one is CC[C@](O)(c1cn(Cc2ccc3c(-c4ccccc4)cc(=O)oc3c2)nn1)C(F)(F)F.
What is the InChIKey of 4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one?
The InChIKey is TZHDDEFSMSEZJZ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c1-2-21(30,22(23,24)25)19-13-28(27-26-19)12-14-8-9-16-17(15-6-4-3-5-7-15)11-20(29)31-18(16)10-14/h3-11,13,30H,2,12H2,1H3/t21-/m0/s1.
What are the key properties of 4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one?
4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one has a molecular weight of 429.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-7-[[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 25056111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).