3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C24H22BrF3N2O5 — CID 95397407

IUPAC3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c3c(ccc12)OCN(CCN1CCOCC1)C3
InChIInChI=1S/C24H22BrF3N2O5/c25-17-3-1-2-4-19(17)34-22-20(31)15-5-6-18-16(21(15)35-23(22)24(26,27)28)13-30(14-33-18)8-7-29-9-11-32-12-10-29/h1-6H,7-14H2
InChIKeyNVYREFUZIMHEAK-UHFFFAOYSA-N
MW555.35 g/mol
LogP4.85
Rot. Bonds5

About 3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 95397407) has the molecular formula C24H22BrF3N2O5 and a molecular weight of 555.35 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID95397407
Molecular FormulaC24H22BrF3N2O5
Molecular Weight555.35 g/mol
Exact Mass554.07
IUPAC Name3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c3c(ccc12)OCN(CCN1CCOCC1)C3
InChIInChI=1S/C24H22BrF3N2O5/c25-17-3-1-2-4-19(17)34-22-20(31)15-5-6-18-16(21(15)35-23(22)24(26,27)28)13-30(14-33-18)8-7-29-9-11-32-12-10-29/h1-6H,7-14H2
InChIKeyNVYREFUZIMHEAK-UHFFFAOYSA-N
XLogP4.85
TPSA64.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.35
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397404
3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397221
3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397374
3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322267
9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397210
3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate
CID 44663599
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate
CID 2016630
methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397345
ethyl 4-[[4-oxo-9-(pyridin-2-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397281
3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 75784340
9-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399903
methyl 4-[[9-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397350

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 95397407) is 3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c3c(ccc12)OCN(CCN1CCOCC1)C3.
What is the InChIKey of 3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is NVYREFUZIMHEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrF3N2O5/c25-17-3-1-2-4-19(17)34-22-20(31)15-5-6-18-16(21(15)35-23(22)24(26,27)28)13-30(14-33-18)8-7-29-9-11-32-12-10-29/h1-6H,7-14H2.
What are the key properties of 3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 555.35 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 95397407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).