3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C29H26F4N2O5 — CID 95399451

IUPAC3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CCN(c4ccc(F)cc4)CC3)c(O)ccc2c1=O
InChIInChI=1S/C29H26F4N2O5/c1-2-38-23-5-3-4-6-24(23)39-27-25(37)20-11-12-22(36)21(26(20)40-28(27)29(31,32)33)17-34-13-15-35(16-14-34)19-9-7-18(30)8-10-19/h3-12,36H,2,13-17H2,1H3
InChIKeyZATDATJWAZUBTC-UHFFFAOYSA-N
MW558.53 g/mol
LogP6.17
Rot. Bonds7

About 3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 95399451) has the molecular formula C29H26F4N2O5 and a molecular weight of 558.53 g/mol. Its IUPAC name is 3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID95399451
Molecular FormulaC29H26F4N2O5
Molecular Weight558.53 g/mol
Exact Mass558.18
IUPAC Name3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CCN(c4ccc(F)cc4)CC3)c(O)ccc2c1=O
InChIInChI=1S/C29H26F4N2O5/c1-2-38-23-5-3-4-6-24(23)39-27-25(37)20-11-12-22(36)21(26(20)40-28(27)29(31,32)33)17-34-13-15-35(16-14-34)19-9-7-18(30)8-10-19/h3-12,36H,2,13-17H2,1H3
InChIKeyZATDATJWAZUBTC-UHFFFAOYSA-N
XLogP6.17
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322267
propyl 4-[7-hydroxy-4-oxo-8-[(4-phenylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95399348
7-hydroxy-3-(4-methoxyphenyl)-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 95399484
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 5451792
3-(2-ethoxyphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449307
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322295
7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322217
3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one
CID 95399429
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7902679

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 95399451) is 3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CCN(c4ccc(F)cc4)CC3)c(O)ccc2c1=O.
What is the InChIKey of 3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is ZATDATJWAZUBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N2O5/c1-2-38-23-5-3-4-6-24(23)39-27-25(37)20-11-12-22(36)21(26(20)40-28(27)29(31,32)33)17-34-13-15-35(16-14-34)19-9-7-18(30)8-10-19/h3-12,36H,2,13-17H2,1H3.
What are the key properties of 3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 558.53 g/mol, XLogP of 6.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 95399451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).