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

C27H18Cl2F3NO6 — CID 95397350

IUPACmethyl 4-[[9-[(2,4-dichlorophenyl)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(Cl)cc2Cl)C4)cc1
InChIInChI=1S/C27H18Cl2F3NO6/c1-36-26(35)14-3-6-17(7-4-14)38-24-22(34)18-8-9-21-19(23(18)39-25(24)27(30,31)32)12-33(13-37-21)11-15-2-5-16(28)10-20(15)29/h2-10H,11-13H2,1H3
InChIKeyXMQBEBVHIKGXKL-UHFFFAOYSA-N
MW580.34 g/mol
LogP7.05
Rot. Bonds5

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

methyl 4-[[9-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate (PubChem CID 95397350) has the molecular formula C27H18Cl2F3NO6 and a molecular weight of 580.34 g/mol. Its IUPAC name is methyl 4-[[9-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[9-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
PubChem CID95397350
Molecular FormulaC27H18Cl2F3NO6
Molecular Weight580.34 g/mol
Exact Mass579.05
IUPAC Namemethyl 4-[[9-[(2,4-dichlorophenyl)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(Cl)cc2Cl)C4)cc1
InChIInChI=1S/C27H18Cl2F3NO6/c1-36-26(35)14-3-6-17(7-4-14)38-24-22(34)18-8-9-21-19(23(18)39-25(24)27(30,31)32)12-33(13-37-21)11-15-2-5-16(28)10-20(15)29/h2-10H,11-13H2,1H3
InChIKeyXMQBEBVHIKGXKL-UHFFFAOYSA-N
XLogP7.05
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.34
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[9-[(2,4-dichlorophenyl)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

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-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397345
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
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-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397221
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-[(2-methyl-4-oxo-9-propan-2-yl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl)oxy]benzoate
CID 42581941
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
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]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 95399877
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 methyl 4-[[9-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate (CID 95397350) is methyl 4-[[9-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)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(Cl)cc2Cl)C4)cc1.
What is the InChIKey of methyl 4-[[9-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?
The InChIKey is XMQBEBVHIKGXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18Cl2F3NO6/c1-36-26(35)14-3-6-17(7-4-14)38-24-22(34)18-8-9-21-19(23(18)39-25(24)27(30,31)32)12-33(13-37-21)11-15-2-5-16(28)10-20(15)29/h2-10H,11-13H2,1H3.
What are the key properties of methyl 4-[[9-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate?
methyl 4-[[9-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate has a molecular weight of 580.34 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[9-[(2,4-dichlorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate is sourced from PubChem (CID 95397350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).