3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate

C21H17BrF3NO5 — CID 44663599

IUPAC3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate
SMILESO=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c(C[NH+]3CCOCC3)c([O-])ccc12
InChIInChI=1S/C21H17BrF3NO5/c22-14-3-1-2-4-16(14)30-19-17(28)12-5-6-15(27)13(11-26-7-9-29-10-8-26)18(12)31-20(19)21(23,24)25/h1-6,27H,7-11H2
InChIKeyBVVBYHKGUSTGPD-UHFFFAOYSA-N
MW500.27 g/mol
LogP2.86
Rot. Bonds4

About 3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate

3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate (PubChem CID 44663599) has the molecular formula C21H17BrF3NO5 and a molecular weight of 500.27 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate.

Molecular Properties

Compound Name3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate
PubChem CID44663599
Molecular FormulaC21H17BrF3NO5
Molecular Weight500.27 g/mol
Exact Mass499.02
IUPAC Name3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate
SMILESO=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c(C[NH+]3CCOCC3)c([O-])ccc12
InChIInChI=1S/C21H17BrF3NO5/c22-14-3-1-2-4-16(14)30-19-17(28)12-5-6-15(27)13(11-26-7-9-29-10-8-26)18(12)31-20(19)21(23,24)25/h1-6,27H,7-11H2
InChIKeyBVVBYHKGUSTGPD-UHFFFAOYSA-N
XLogP2.86
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate?
The IUPAC name of 3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate (CID 44663599) is 3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate.
What is the SMILES notation for 3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate?
The canonical SMILES for 3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate is O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c(C[NH+]3CCOCC3)c([O-])ccc12.
What is the InChIKey of 3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate?
The InChIKey is BVVBYHKGUSTGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF3NO5/c22-14-3-1-2-4-16(14)30-19-17(28)12-5-6-15(27)13(11-26-7-9-29-10-8-26)18(12)31-20(19)21(23,24)25/h1-6,27H,7-11H2.
What are the key properties of 3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate?
3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate has a molecular weight of 500.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate is sourced from PubChem (CID 44663599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).