3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

C24H23BrF3NO4 — CID 5322271

IUPAC3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCN(Cc1c(O)ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc12)C1CCCCC1
InChIInChI=1S/C24H23BrF3NO4/c1-29(14-7-3-2-4-8-14)13-16-18(30)12-11-15-20(31)22(23(24(26,27)28)33-21(15)16)32-19-10-6-5-9-17(19)25/h5-6,9-12,14,30H,2-4,7-8,13H2,1H3
InChIKeyUYZWLMJWEHQULX-UHFFFAOYSA-N
MW526.35 g/mol
LogP6.84
Rot. Bonds5

About 3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one

3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 5322271) has the molecular formula C24H23BrF3NO4 and a molecular weight of 526.35 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
PubChem CID5322271
Molecular FormulaC24H23BrF3NO4
Molecular Weight526.35 g/mol
Exact Mass525.08
IUPAC Name3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
SMILESCN(Cc1c(O)ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc12)C1CCCCC1
InChIInChI=1S/C24H23BrF3NO4/c1-29(14-7-3-2-4-8-14)13-16-18(30)12-11-15-20(31)22(23(24(26,27)28)33-21(15)16)32-19-10-6-5-9-17(19)25/h5-6,9-12,14,30H,2-4,7-8,13H2,1H3
InChIKeyUYZWLMJWEHQULX-UHFFFAOYSA-N
XLogP6.84
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.35
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one (CID 5322271) is 3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is CN(Cc1c(O)ccc2c(=O)c(Oc3ccccc3Br)c(C(F)(F)F)oc12)C1CCCCC1.
What is the InChIKey of 3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is UYZWLMJWEHQULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF3NO4/c1-29(14-7-3-2-4-8-14)13-16-18(30)12-11-15-20(31)22(23(24(26,27)28)33-21(15)16)32-19-10-6-5-9-17(19)25/h5-6,9-12,14,30H,2-4,7-8,13H2,1H3.
What are the key properties of 3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one?
3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 526.35 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-8-[[cyclohexyl(methyl)amino]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5322271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).