3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C25H16BrClF3NO3 — CID 95397184

IUPAC3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(-c2ccc(Br)cc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1ccccc1Cl)C3
InChIInChI=1S/C25H16BrClF3NO3/c26-16-7-5-14(6-8-16)21-22(32)17-9-10-20-18(23(17)34-24(21)25(28,29)30)12-31(13-33-20)11-15-3-1-2-4-19(15)27/h1-10H,11-13H2
InChIKeyQCHRGCWLNGJOOV-UHFFFAOYSA-N
MW550.76 g/mol
LogP7.25
Rot. Bonds3

About 3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 95397184) has the molecular formula C25H16BrClF3NO3 and a molecular weight of 550.76 g/mol. Its IUPAC name is 3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID95397184
Molecular FormulaC25H16BrClF3NO3
Molecular Weight550.76 g/mol
Exact Mass549.00
IUPAC Name3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(-c2ccc(Br)cc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1ccccc1Cl)C3
InChIInChI=1S/C25H16BrClF3NO3/c26-16-7-5-14(6-8-16)21-22(32)17-9-10-20-18(23(17)34-24(21)25(28,29)30)12-31(13-33-20)11-15-3-1-2-4-19(15)27/h1-10H,11-13H2
InChIKeyQCHRGCWLNGJOOV-UHFFFAOYSA-N
XLogP7.25
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399899
3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397404
9-[(2,4-dichlorophenyl)methyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397214
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
3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397407
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
3-[(4-fluorophenyl)methyl]-2,4-dihydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2037655
3-[(2-fluorophenyl)methyl]-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 2016090
2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 162640914
3-ethyl-9-[(2-methoxyphenyl)methyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915625
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-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397234

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 95397184) is 3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is O=c1c(-c2ccc(Br)cc2)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1ccccc1Cl)C3.
What is the InChIKey of 3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is QCHRGCWLNGJOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrClF3NO3/c26-16-7-5-14(6-8-16)21-22(32)17-9-10-20-18(23(17)34-24(21)25(28,29)30)12-31(13-33-20)11-15-3-1-2-4-19(15)27/h1-10H,11-13H2.
What are the key properties of 3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 550.76 g/mol, XLogP of 7.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 95397184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).