4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one

C18H12F3NO4 — CID 167299727

IUPAC4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCN(c1ccccc1)c1ccc2c(O)c(C(=O)C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C18H12F3NO4/c1-22(10-5-3-2-4-6-10)11-7-8-12-13(9-11)26-17(25)14(15(12)23)16(24)18(19,20)21/h2-9,23H,1H3
InChIKeyGUCMNNYGPOXDOI-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.01
Rot. Bonds3

About 4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one

4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one (PubChem CID 167299727) has the molecular formula C18H12F3NO4 and a molecular weight of 363.29 g/mol. Its IUPAC name is 4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
PubChem CID167299727
Molecular FormulaC18H12F3NO4
Molecular Weight363.29 g/mol
Exact Mass363.07
IUPAC Name4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCN(c1ccccc1)c1ccc2c(O)c(C(=O)C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C18H12F3NO4/c1-22(10-5-3-2-4-6-10)11-7-8-12-13(9-11)26-17(25)14(15(12)23)16(24)18(19,20)21/h2-9,23H,1H3
InChIKeyGUCMNNYGPOXDOI-UHFFFAOYSA-N
XLogP4.01
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The IUPAC name of 4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one (CID 167299727) is 4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one.
What is the SMILES notation for 4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The canonical SMILES for 4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one is CN(c1ccccc1)c1ccc2c(O)c(C(=O)C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of 4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The InChIKey is GUCMNNYGPOXDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4/c1-22(10-5-3-2-4-6-10)11-7-8-12-13(9-11)26-17(25)14(15(12)23)16(24)18(19,20)21/h2-9,23H,1H3.
What are the key properties of 4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one has a molecular weight of 363.29 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-(N-methylanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one is sourced from PubChem (CID 167299727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).