6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one

C28H20F4N2O4 — CID 2064056

IUPAC6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(Oc3ccc(F)cc3)c(C(F)(F)F)oc2cc1OCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C28H20F4N2O4/c1-2-18-12-22-24(13-23(18)36-16-17-14-33-34(15-17)20-6-4-3-5-7-20)38-27(28(30,31)32)26(25(22)35)37-21-10-8-19(29)9-11-21/h3-15H,2,16H2,1H3
InChIKeyVVEMEFQTEVYCOX-UHFFFAOYSA-N
MW524.47 g/mol
LogP7.07
Rot. Bonds7

About 6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one

6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one (PubChem CID 2064056) has the molecular formula C28H20F4N2O4 and a molecular weight of 524.47 g/mol. Its IUPAC name is 6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one
PubChem CID2064056
Molecular FormulaC28H20F4N2O4
Molecular Weight524.47 g/mol
Exact Mass524.14
IUPAC Name6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one
SMILESCCc1cc2c(=O)c(Oc3ccc(F)cc3)c(C(F)(F)F)oc2cc1OCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C28H20F4N2O4/c1-2-18-12-22-24(13-23(18)36-16-17-14-33-34(15-17)20-6-4-3-5-7-20)38-27(28(30,31)32)26(25(22)35)37-21-10-8-19(29)9-11-21/h3-15H,2,16H2,1H3
InChIKeyVVEMEFQTEVYCOX-UHFFFAOYSA-N
XLogP7.07
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.47
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-Hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-chromen-4-one
CID 5407918
3-(2-fluorophenoxy)-2-methyl-7-[(1-phenyl-1H-pyrazol-4-yl)methoxy]-4H-chromen-4-one
CID 980571
[3',5'-difluoro-3-(1-phenyl-1H-pyrazole-4-carbonyl)biphenyl-4-yloxy]acetic acid
CID 44417474
1-(2-hydroxy-4-methoxyphenyl)-2-(1-phenyl-1H-pyrazol-4-yl)ethanone
CID 692803
7-methoxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
CID 786636
8-[(dimethylamino)methyl]-6-ethyl-7-hydroxy-3-(1-phenyl-1H-pyrazol-4-yl)-2-(trifluoromethyl)-4H-chromen-4-one
CID 1324165
methyl 4-({4-oxo-7-[(1-phenyl-1H-pyrazol-4-yl)methoxy]-4H-chromen-3-yl}oxy)benzoate
CID 1325433
6-ethyl-7-hydroxy-2-methyl-3-(1-phenyl-1H-pyrazol-4-yl)-8-(piperidin-1-ylmethyl)-4H-chromen-4-one
CID 1337533
2-[6-ethyl-2-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)chromen-7-yl]oxy-N-(3-methylphenyl)acetamide
CID 2345722
6-ethyl-7-hydroxy-8-(morpholin-4-ylmethyl)-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
CID 3242993
7-Hydroxy-2,5-dimethyl-3-(1-phenylpyrazol-4-yl)chromen-4-one
CID 5389030
7-hydroxy-2,8-dimethyl-3-(1-phenyl-1H-pyrazol-4-yl)-4H-chromen-4-one
CID 5408594

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one (CID 2064056) is 6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one is CCc1cc2c(=O)c(Oc3ccc(F)cc3)c(C(F)(F)F)oc2cc1OCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one?
The InChIKey is VVEMEFQTEVYCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N2O4/c1-2-18-12-22-24(13-23(18)36-16-17-14-33-34(15-17)20-6-4-3-5-7-20)38-27(28(30,31)32)26(25(22)35)37-21-10-8-19(29)9-11-21/h3-15H,2,16H2,1H3.
What are the key properties of 6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one?
6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 524.47 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(4-fluorophenoxy)-7-[(1-phenylpyrazol-4-yl)methoxy]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 2064056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).