methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate

C27H19F4NO6 — CID 95397345

IUPACmethyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2ccc(F)cc2)C4)cc1
InChIInChI=1S/C27H19F4NO6/c1-35-26(34)16-4-8-18(9-5-16)37-24-22(33)19-10-11-21-20(23(19)38-25(24)27(29,30)31)13-32(14-36-21)12-15-2-6-17(28)7-3-15/h2-11H,12-14H2,1H3
InChIKeyARPOAZJEEVGAEL-UHFFFAOYSA-N
MW529.44 g/mol
LogP5.88
Rot. Bonds5

About methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate

methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate (PubChem CID 95397345) has the molecular formula C27H19F4NO6 and a molecular weight of 529.44 g/mol. Its IUPAC name is methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
PubChem CID95397345
Molecular FormulaC27H19F4NO6
Molecular Weight529.44 g/mol
Exact Mass529.11
IUPAC Namemethyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2ccc(F)cc2)C4)cc1
InChIInChI=1S/C27H19F4NO6/c1-35-26(34)16-4-8-18(9-5-16)37-24-22(33)19-10-11-21-20(23(19)38-25(24)27(29,30)31)13-32(14-36-21)12-15-2-6-17(28)7-3-15/h2-11H,12-14H2,1H3
InChIKeyARPOAZJEEVGAEL-UHFFFAOYSA-N
XLogP5.88
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.44
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate with MolForge

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Related Compounds

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
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
3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397221
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-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399903
3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397404
propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397297
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
methyl 4-[(2-methyl-4-oxo-9-propan-2-yl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl)oxy]benzoate
CID 42581941
9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397210
ethyl 4-[[9-(2-methoxyethyl)-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 42570249
3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 75784340

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?
The IUPAC name of 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) is methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate is COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(Cc2ccc(F)cc2)C4)cc1.
What is the InChIKey of methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?
The InChIKey is ARPOAZJEEVGAEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4NO6/c1-35-26(34)16-4-8-18(9-5-16)37-24-22(33)19-10-11-21-20(23(19)38-25(24)27(29,30)31)13-32(14-36-21)12-15-2-6-17(28)7-3-15/h2-11H,12-14H2,1H3.
What are the key properties of methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?
methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate has a molecular weight of 529.44 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate is sourced from PubChem (CID 95397345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).