3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one

C27H24BrFN2O4 — CID 95399429

IUPAC3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one
SMILESCc1oc2c(CN3CCN(c4ccccc4F)CC3)c(O)ccc2c(=O)c1Oc1ccccc1Br
InChIInChI=1S/C27H24BrFN2O4/c1-17-26(35-24-9-5-2-6-20(24)28)25(33)18-10-11-23(32)19(27(18)34-17)16-30-12-14-31(15-13-30)22-8-4-3-7-21(22)29/h2-11,32H,12-16H2,1H3
InChIKeyRQIIOUZTXRGOLI-UHFFFAOYSA-N
MW539.40 g/mol
LogP5.82
Rot. Bonds5

About 3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one

3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one (PubChem CID 95399429) has the molecular formula C27H24BrFN2O4 and a molecular weight of 539.40 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one
PubChem CID95399429
Molecular FormulaC27H24BrFN2O4
Molecular Weight539.40 g/mol
Exact Mass538.09
IUPAC Name3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one
SMILESCc1oc2c(CN3CCN(c4ccccc4F)CC3)c(O)ccc2c(=O)c1Oc1ccccc1Br
InChIInChI=1S/C27H24BrFN2O4/c1-17-26(35-24-9-5-2-6-20(24)28)25(33)18-10-11-23(32)19(27(18)34-17)16-30-12-14-31(15-13-30)22-8-4-3-7-21(22)29/h2-11,32H,12-16H2,1H3
InChIKeyRQIIOUZTXRGOLI-UHFFFAOYSA-N
XLogP5.82
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.40
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
8-[(dimethylamino)methyl]-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5412998
3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
CID 95399499
3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 95399451
7-hydroxy-2-methyl-3-phenyl-8-(piperidin-1-ylmethyl)chromen-4-one
CID 5361809
8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
CID 95399327
3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5322271
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758
3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 7523606
3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
CID 5408610
7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346012
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one?
The IUPAC name of 3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one (CID 95399429) is 3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one is Cc1oc2c(CN3CCN(c4ccccc4F)CC3)c(O)ccc2c(=O)c1Oc1ccccc1Br.
What is the InChIKey of 3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one?
The InChIKey is RQIIOUZTXRGOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrFN2O4/c1-17-26(35-24-9-5-2-6-20(24)28)25(33)18-10-11-23(32)19(27(18)34-17)16-30-12-14-31(15-13-30)22-8-4-3-7-21(22)29/h2-11,32H,12-16H2,1H3.
What are the key properties of 3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one?
3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one has a molecular weight of 539.40 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-8-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-methylchromen-4-one is sourced from PubChem (CID 95399429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).