3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one

C25H16F2N2O4 — CID 121476478

IUPAC3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one
SMILESO=c1c(Oc2ccccc2F)coc2cc(OCc3cnn(-c4ccc(F)cc4)c3)ccc12
InChIInChI=1S/C25H16F2N2O4/c26-17-5-7-18(8-6-17)29-13-16(12-28-29)14-31-19-9-10-20-23(11-19)32-15-24(25(20)30)33-22-4-2-1-3-21(22)27/h1-13,15H,14H2
InChIKeyVDRYSCRIJMAUBV-UHFFFAOYSA-N
MW446.41 g/mol
LogP5.63
Rot. Bonds6

About 3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one

3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one (PubChem CID 121476478) has the molecular formula C25H16F2N2O4 and a molecular weight of 446.41 g/mol. Its IUPAC name is 3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one.

Molecular Properties

Compound Name3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one
PubChem CID121476478
Molecular FormulaC25H16F2N2O4
Molecular Weight446.41 g/mol
Exact Mass446.11
IUPAC Name3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one
SMILESO=c1c(Oc2ccccc2F)coc2cc(OCc3cnn(-c4ccc(F)cc4)c3)ccc12
InChIInChI=1S/C25H16F2N2O4/c26-17-5-7-18(8-6-17)29-13-16(12-28-29)14-31-19-9-10-20-23(11-19)32-15-24(25(20)30)33-22-4-2-1-3-21(22)27/h1-13,15H,14H2
InChIKeyVDRYSCRIJMAUBV-UHFFFAOYSA-N
XLogP5.63
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one?
The IUPAC name of 3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one (CID 121476478) is 3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one.
What is the SMILES notation for 3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one?
The canonical SMILES for 3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one is O=c1c(Oc2ccccc2F)coc2cc(OCc3cnn(-c4ccc(F)cc4)c3)ccc12.
What is the InChIKey of 3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one?
The InChIKey is VDRYSCRIJMAUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F2N2O4/c26-17-5-7-18(8-6-17)29-13-16(12-28-29)14-31-19-9-10-20-23(11-19)32-15-24(25(20)30)33-22-4-2-1-3-21(22)27/h1-13,15H,14H2.
What are the key properties of 3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one?
3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one has a molecular weight of 446.41 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenoxy)-7-[[1-(4-fluorophenyl)pyrazol-4-yl]methoxy]chromen-4-one is sourced from PubChem (CID 121476478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).