3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C28H24F3NO6 — CID 95397221

IUPAC3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCOc1ccc(CCN2COc3ccc4c(=O)c(Oc5ccc(OC)cc5)c(C(F)(F)F)oc4c3C2)cc1
InChIInChI=1S/C28H24F3NO6/c1-34-18-5-3-17(4-6-18)13-14-32-15-22-23(36-16-32)12-11-21-24(33)26(27(28(29,30)31)38-25(21)22)37-20-9-7-19(35-2)8-10-20/h3-12H,13-16H2,1-2H3
InChIKeyDKQWNBBULOXOLL-UHFFFAOYSA-N
MW527.50 g/mol
LogP6.02
Rot. Bonds7

About 3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 95397221) has the molecular formula C28H24F3NO6 and a molecular weight of 527.50 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID95397221
Molecular FormulaC28H24F3NO6
Molecular Weight527.50 g/mol
Exact Mass527.16
IUPAC Name3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCOc1ccc(CCN2COc3ccc4c(=O)c(Oc5ccc(OC)cc5)c(C(F)(F)F)oc4c3C2)cc1
InChIInChI=1S/C28H24F3NO6/c1-34-18-5-3-17(4-6-18)13-14-32-15-22-23(36-16-32)12-11-21-24(33)26(27(28(29,30)31)38-25(21)22)37-20-9-7-19(35-2)8-10-20/h3-12H,13-16H2,1-2H3
InChIKeyDKQWNBBULOXOLL-UHFFFAOYSA-N
XLogP6.02
TPSA70.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397234
9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397210
9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2047807
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-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 75784340
propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397308
9-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399903
9-[(2,4-dichlorophenyl)methyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397214
3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397407
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
9-cyclopropyl-3-(4-methoxyphenoxy)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282434
3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397404

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 95397221) is 3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is COc1ccc(CCN2COc3ccc4c(=O)c(Oc5ccc(OC)cc5)c(C(F)(F)F)oc4c3C2)cc1.
What is the InChIKey of 3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is DKQWNBBULOXOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO6/c1-34-18-5-3-17(4-6-18)13-14-32-15-22-23(36-16-32)12-11-21-24(33)26(27(28(29,30)31)38-25(21)22)37-20-9-7-19(35-2)8-10-20/h3-12H,13-16H2,1-2H3.
What are the key properties of 3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 527.50 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 95397221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).