4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one

C18H12F3NO4 — CID 102416335

IUPAC4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCOc1ccc(Nc2c(C(=O)C(F)(F)F)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C18H12F3NO4/c1-25-11-8-6-10(7-9-11)22-15-12-4-2-3-5-13(12)26-17(24)14(15)16(23)18(19,20)21/h2-9,22H,1H3
InChIKeyNJJQSGSTHLJOLY-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.29
Rot. Bonds4

About 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one

4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one (PubChem CID 102416335) has the molecular formula C18H12F3NO4 and a molecular weight of 363.29 g/mol. Its IUPAC name is 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one.

Molecular Properties

Compound Name4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
PubChem CID102416335
Molecular FormulaC18H12F3NO4
Molecular Weight363.29 g/mol
Exact Mass363.07
IUPAC Name4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one
SMILESCOc1ccc(Nc2c(C(=O)C(F)(F)F)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C18H12F3NO4/c1-25-11-8-6-10(7-9-11)22-15-12-4-2-3-5-13(12)26-17(24)14(15)16(23)18(19,20)21/h2-9,22H,1H3
InChIKeyNJJQSGSTHLJOLY-UHFFFAOYSA-N
XLogP4.29
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-hydroxy-6-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one
CID 167299735
1-(4-methoxyphenyl)-3-[4-(methylamino)-2-oxochromen-3-yl]urea
CID 6471218
europium;4-hydroxy-7-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066413
3-(4-methoxyanilino)-2-phenyl-1H-chromeno[4,3-b]pyrrol-4-one
CID 122370928
3-acetamido-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 20875163
3-(2,2-dimethylpropanoylamino)-N-(4-methoxyphenyl)-1-benzofuran-2-carboxamide
CID 3241060
3-(4-methoxybenzoyl)-4-(2-methylphenyl)chromen-2-one
CID 102502970
3-(4-methoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 23583856
N-(4-methoxyphenyl)-3-(propanoylamino)-1-benzofuran-2-carboxamide
CID 7116970
(2R,3R)-N-(4-methoxyphenyl)-4-oxo-3-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97423987
N-(4-methoxyphenyl)-3-[(2-methylbenzoyl)amino]-1-benzofuran-2-carboxamide
CID 20875169
N-(4-methoxyphenyl)dibenzofuran-1-carboxamide
CID 134956238

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The IUPAC name of 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one (CID 102416335) is 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one.
What is the SMILES notation for 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The canonical SMILES for 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one is COc1ccc(Nc2c(C(=O)C(F)(F)F)c(=O)oc3ccccc23)cc1.
What is the InChIKey of 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
The InChIKey is NJJQSGSTHLJOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4/c1-25-11-8-6-10(7-9-11)22-15-12-4-2-3-5-13(12)26-17(24)14(15)16(23)18(19,20)21/h2-9,22H,1H3.
What are the key properties of 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one?
4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one has a molecular weight of 363.29 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyanilino)-3-(2,2,2-trifluoroacetyl)chromen-2-one is sourced from PubChem (CID 102416335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).