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Chemical ID: 7062053
Chemical ID:
7062053
Name [?]:
tetrahydrofuran-2-ylmethyl 4-[[5-[3-(trifluoromethyl)phenyl]-2-furyl]carbonylamino]benzoate
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)c2ccc(o2)C(=O)Nc3ccc(cc3)C(=O)OCC4CCCO4
InChi [?]:
InChI=1/C24H20F3NO5/c25-24(26,27)17-4-1-3-16(13-17)20-10-11-21(33-20)22(29)28-18-8-6-15(7-9-18)23(30)32-14-19-5-2-12-31-19/h1,3-4,6-11,13,19H,2,5,12,14H2,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,31,2,6,30,21,23,20,24,12,13,32,4,28,22,3,5,19,29,11,14,16,25,7,8,9,10,18,17,26,33,27,15/E:(6,7)(8,9)(25,26,27)/rA:33cCCCCCCCFFFCCCCOCONCCCCCCCOOCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;d11;s12;d13;s11s14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;s28;s29;s30;s31;s29s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20F3NO5 |
All Atoms: | 53 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.72 |
Area: | 689.94 |
Solvation: | -5.52849 |
Coulombic: | -77.9234 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 459.415 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.16 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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