4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one

C25H17FN2O6 — CID 175310739

IUPAC4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1Oc1c(OCc2ccccc2)cc(O)c2c(=O)cc(-c3ccc(F)cc3)oc12
InChIInChI=1S/C25H17FN2O6/c26-16-8-6-15(7-9-16)19-10-17(29)22-18(30)11-20(32-13-14-4-2-1-3-5-14)23(24(22)33-19)34-21-12-27-28-25(21)31/h1-12,30H,13H2,(H2,27,28,31)
InChIKeyXMJJDEJVTFWBTQ-UHFFFAOYSA-N
MW460.42 g/mol
LogP4.69
Rot. Bonds6

About 4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one

4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one (PubChem CID 175310739) has the molecular formula C25H17FN2O6 and a molecular weight of 460.42 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one
PubChem CID175310739
Molecular FormulaC25H17FN2O6
Molecular Weight460.42 g/mol
Exact Mass460.11
IUPAC Name4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]cc1Oc1c(OCc2ccccc2)cc(O)c2c(=O)cc(-c3ccc(F)cc3)oc12
InChIInChI=1S/C25H17FN2O6/c26-16-8-6-15(7-9-16)19-10-17(29)22-18(30)11-20(32-13-14-4-2-1-3-5-14)23(24(22)33-19)34-21-12-27-28-25(21)31/h1-12,30H,13H2,(H2,27,28,31)
InChIKeyXMJJDEJVTFWBTQ-UHFFFAOYSA-N
XLogP4.69
TPSA117.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one (CID 175310739) is 4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one is O=c1[nH][nH]cc1Oc1c(OCc2ccccc2)cc(O)c2c(=O)cc(-c3ccc(F)cc3)oc12.
What is the InChIKey of 4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one?
The InChIKey is XMJJDEJVTFWBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN2O6/c26-16-8-6-15(7-9-16)19-10-17(29)22-18(30)11-20(32-13-14-4-2-1-3-5-14)23(24(22)33-19)34-21-12-27-28-25(21)31/h1-12,30H,13H2,(H2,27,28,31).
What are the key properties of 4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one?
4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one has a molecular weight of 460.42 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-5-hydroxy-4-oxo-7-phenylmethoxychromen-8-yl]oxy-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 175310739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).