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

C25H18F4O3 — CID 88887235

IUPAC4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(OCc2cccc(CF)c2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F4O3/c26-14-17-6-3-7-18(11-17)15-31-23-20-9-1-2-10-22(20)32-24(30)21(23)13-16-5-4-8-19(12-16)25(27,28)29/h1-12H,13-15H2
InChIKeyNIUFDQBBFNEBRI-UHFFFAOYSA-N
MW442.41 g/mol
LogP6.45
Rot. Bonds6

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

4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one (PubChem CID 88887235) has the molecular formula C25H18F4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is 4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one
PubChem CID88887235
Molecular FormulaC25H18F4O3
Molecular Weight442.41 g/mol
Exact Mass442.12
IUPAC Name4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(OCc2cccc(CF)c2)c1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F4O3/c26-14-17-6-3-7-18(11-17)15-31-23-20-9-1-2-10-22(20)32-24(30)21(23)13-16-5-4-8-19(12-16)25(27,28)29/h1-12H,13-15H2
InChIKeyNIUFDQBBFNEBRI-UHFFFAOYSA-N
XLogP6.45
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-phenylmethoxychromen-2-one
CID 15532422
3-phenyl-4-phenylmethoxychromen-2-one
CID 70697167
N-[[3-(trifluoromethyl)phenyl]methoxy]methanamine
CID 22356645
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169
2-[[5-(trifluoromethyl)-3-pyridinyl]methoxy]chromen-4-one
CID 172773424
4-hydroxy-3-[(3-methylphenyl)methyl]chromen-2-one
CID 173160792
3-[(3-fluorophenyl)methoxy]benzo[c]chromen-6-one
CID 1121024
2-(hydroxymethyl)-5-[[3-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 4586138
3-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzaldehyde
CID 115955486
1-fluoro-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627887
4-hydroxy-3-[3-[4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one
CID 141478056
[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 115952103

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one?
The IUPAC name of 4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one (CID 88887235) is 4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one.
What is the SMILES notation for 4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one?
The canonical SMILES for 4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one is O=c1oc2ccccc2c(OCc2cccc(CF)c2)c1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one?
The InChIKey is NIUFDQBBFNEBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4O3/c26-14-17-6-3-7-18(11-17)15-31-23-20-9-1-2-10-22(20)32-24(30)21(23)13-16-5-4-8-19(12-16)25(27,28)29/h1-12H,13-15H2.
What are the key properties of 4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one?
4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one has a molecular weight of 442.41 g/mol, XLogP of 6.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(fluoromethyl)phenyl]methoxy]-3-[[3-(trifluoromethyl)phenyl]methyl]chromen-2-one is sourced from PubChem (CID 88887235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).