2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate

C36H30F6N2O6 — CID 177251588

IUPAC2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc3c(cc2C(F)(F)F)N(CCN2CCOCC2)c2ccc(-c4cccc(C(=O)OCC(F)(F)F)c4)cc2O3)cc1
InChIInChI=1S/C36H30F6N2O6/c1-47-33(45)23-7-5-22(6-8-23)27-19-32-30(20-28(27)36(40,41)42)44(12-11-43-13-15-48-16-14-43)29-10-9-25(18-31(29)50-32)24-3-2-4-26(17-24)34(46)49-21-35(37,38)39/h2-10,17-20H,11-16,21H2,1H3
InChIKeyCIVHWFGAWIYKSM-UHFFFAOYSA-N
MW700.63 g/mol
LogP8.12
Rot. Bonds8

About 2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate

2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate (PubChem CID 177251588) has the molecular formula C36H30F6N2O6 and a molecular weight of 700.63 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate
PubChem CID177251588
Molecular FormulaC36H30F6N2O6
Molecular Weight700.63 g/mol
Exact Mass700.20
IUPAC Name2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2cc3c(cc2C(F)(F)F)N(CCN2CCOCC2)c2ccc(-c4cccc(C(=O)OCC(F)(F)F)c4)cc2O3)cc1
InChIInChI=1S/C36H30F6N2O6/c1-47-33(45)23-7-5-22(6-8-23)27-19-32-30(20-28(27)36(40,41)42)44(12-11-43-13-15-48-16-14-43)29-10-9-25(18-31(29)50-32)24-3-2-4-26(17-24)34(46)49-21-35(37,38)39/h2-10,17-20H,11-16,21H2,1H3
InChIKeyCIVHWFGAWIYKSM-UHFFFAOYSA-N
XLogP8.12
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.63
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

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Related Compounds

4-[8-[4-carboxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)benzoic acid
CID 171073816
4-[7-(1H-indol-5-yl)-10-(2-morpholin-4-ylethyl)phenoxazin-3-yl]-2-(trifluoromethyl)benzoic acid
CID 171073620
4-[8-[4-hydroxy-3-(trifluoromethyl)phenyl]-10-(2-morpholin-4-ylethyl)phenoxazin-2-yl]-2-(trifluoromethyl)phenol
CID 174288599
methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
CID 108786662
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 4-methoxy-3-(3-morpholin-4-ylpropoxy)benzoate
CID 22466648
ethyl 3-(4-ethoxycarbonylphenyl)benzoate
CID 10859487
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
4-[[4-(3-methoxycarbonylphenyl)-3-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylic acid
CID 175154639
methyl 4-amino-3-(morpholin-4-ylmethyl)benzoate
CID 142435878

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate (CID 177251588) is 2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate is COC(=O)c1ccc(-c2cc3c(cc2C(F)(F)F)N(CCN2CCOCC2)c2ccc(-c4cccc(C(=O)OCC(F)(F)F)c4)cc2O3)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate?
The InChIKey is CIVHWFGAWIYKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F6N2O6/c1-47-33(45)23-7-5-22(6-8-23)27-19-32-30(20-28(27)36(40,41)42)44(12-11-43-13-15-48-16-14-43)29-10-9-25(18-31(29)50-32)24-3-2-4-26(17-24)34(46)49-21-35(37,38)39/h2-10,17-20H,11-16,21H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate?
2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate has a molecular weight of 700.63 g/mol, XLogP of 8.12, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[7-(4-methoxycarbonylphenyl)-10-(2-morpholin-4-ylethyl)-8-(trifluoromethyl)phenoxazin-3-yl]benzoate is sourced from PubChem (CID 177251588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).