ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

C51H38F14N2O10 — CID 158721284

IUPACethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCCOC(=O)N1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.COC(=O)N1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C26H20F7NO5.C25H18F7NO5/c1-2-36-24(35)34-20-11-5-10-19(15-6-3-9-18(12-15)39-26(31,32)33)22(20)37-14-21(34)16-7-4-8-17(13-16)38-25(29,30)23(27)28;1-35-23(34)33-19-10-4-9-18(14-5-2-8-17(11-14)38-25(30,31)32)21(19)36-13-20(33)15-6-3-7-16(12-15)37-24(28,29)22(26)27/h3-13,21,23H,2,14H2,1H3;2-12,20,22H,13H2,1H3
InChIKeyIJYHWYJXHJBLLF-UHFFFAOYSA-N
MW1104.84 g/mol
LogP14.78
Rot. Bonds13

About ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate

ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (PubChem CID 158721284) has the molecular formula C51H38F14N2O10 and a molecular weight of 1104.84 g/mol. Its IUPAC name is ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
PubChem CID158721284
Molecular FormulaC51H38F14N2O10
Molecular Weight1104.84 g/mol
Exact Mass1104.23
IUPAC Nameethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
SMILESCCOC(=O)N1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.COC(=O)N1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C26H20F7NO5.C25H18F7NO5/c1-2-36-24(35)34-20-11-5-10-19(15-6-3-9-18(12-15)39-26(31,32)33)22(20)37-14-21(34)16-7-4-8-17(13-16)38-25(29,30)23(27)28;1-35-23(34)33-19-10-4-9-18(14-5-2-8-17(11-14)38-25(30,31)32)21(19)36-13-20(33)15-6-3-7-16(12-15)37-24(28,29)22(26)27/h3-13,21,23H,2,14H2,1H3;2-12,20,22H,13H2,1H3
InChIKeyIJYHWYJXHJBLLF-UHFFFAOYSA-N
XLogP14.78
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.84
LogP ≤ 514.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1,1,1-trifluoro-3-[(3R)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 24767861
4-(3-methoxypropyl)-3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine
CID 24767846
N-[2-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]methanesulfonamide
CID 24767850
3-(3-methoxythiophen-2-yl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 143581559
(2R)-1-propyl-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline
CID 143710700
(2S)-1,1,1-trifluoro-3-[3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-(3,4,5-trifluorophenyl)-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 88896133
3,3-dimethyl-1-[4-(3,3,3-trifluoro-2-hydroxypropyl)-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-3-yl]butan-2-one
CID 24767885
2-chloro-1-phenylethanone;bis(1,1,1-trifluoro-3-[3-phenyl-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol)
CID 159017478
(2S)-1-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24775477
1,1,2,2-tetrafluoroethoxybenzene;1,1,1-trifluoro-3-[8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-4-yl]propan-2-ol
CID 143581615
1-[2,5-bis[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]-2-bromoethanone;ethane
CID 143710657
sulfane;(2S)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 159457832

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The IUPAC name of ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate (CID 158721284) is ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is CCOC(=O)N1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.COC(=O)N1c2cccc(-c3cccc(OC(F)(F)F)c3)c2OCC1c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
The InChIKey is IJYHWYJXHJBLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F7NO5.C25H18F7NO5/c1-2-36-24(35)34-20-11-5-10-19(15-6-3-9-18(12-15)39-26(31,32)33)22(20)37-14-21(34)16-7-4-8-17(13-16)38-25(29,30)23(27)28;1-35-23(34)33-19-10-4-9-18(14-5-2-8-17(11-14)38-25(30,31)32)21(19)36-13-20(33)15-6-3-7-16(12-15)37-24(28,29)22(26)27/h3-13,21,23H,2,14H2,1H3;2-12,20,22H,13H2,1H3.
What are the key properties of ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate?
ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate has a molecular weight of 1104.84 g/mol, XLogP of 14.78, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;methyl 3-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-8-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 158721284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).