3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one

C24H17F3O4 — CID 11948098

IUPAC3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one
SMILESCOc1ccc(-c2c(OCc3cccc(C(F)(F)F)c3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C24H17F3O4/c1-29-18-11-9-16(10-12-18)21-22(19-7-2-3-8-20(19)31-23(21)28)30-14-15-5-4-6-17(13-15)24(25,26)27/h2-13H,14H2,1H3
InChIKeyBRQQXCDNZRLFSH-UHFFFAOYSA-N
MW426.39 g/mol
LogP6.07
Rot. Bonds5

About 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one

3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one (PubChem CID 11948098) has the molecular formula C24H17F3O4 and a molecular weight of 426.39 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one
PubChem CID11948098
Molecular FormulaC24H17F3O4
Molecular Weight426.39 g/mol
Exact Mass426.11
IUPAC Name3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one
SMILESCOc1ccc(-c2c(OCc3cccc(C(F)(F)F)c3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C24H17F3O4/c1-29-18-11-9-16(10-12-18)21-22(19-7-2-3-8-20(19)31-23(21)28)30-14-15-5-4-6-17(13-15)24(25,26)27/h2-13H,14H2,1H3
InChIKeyBRQQXCDNZRLFSH-UHFFFAOYSA-N
XLogP6.07
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]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

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
The IUPAC name of 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one (CID 11948098) is 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one is COc1ccc(-c2c(OCc3cccc(C(F)(F)F)c3)c3ccccc3oc2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
The InChIKey is BRQQXCDNZRLFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3O4/c1-29-18-11-9-16(10-12-18)21-22(19-7-2-3-8-20(19)31-23(21)28)30-14-15-5-4-6-17(13-15)24(25,26)27/h2-13H,14H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one?
3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one has a molecular weight of 426.39 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[[3-(trifluoromethyl)phenyl]methoxy]chromen-2-one is sourced from PubChem (CID 11948098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).