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Chemical ID: 5390839
Chemical ID:
5390839
Name [?]:
ethyl 4-[5-[2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]-2-cyano-vinyl]-2-furyl]benzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)c2ccc(o2)C=C(C#N)C(=O)Nc3cc(ccc3Cl)C(F)(F)F
InChi [?]:
InChI=1/C24H16ClF3N2O4/c1-2-33-23(32)15-5-3-14(4-6-15)21-10-8-18(34-21)11-16(13-29)22(31)30-20-12-17(24(26,27)28)7-9-19(20)25/h3-12H,2H2,1H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,8,10,7,11,27,14,28,13,17,25,19,9,6,18,26,15,29,24,12,21,4,31,30,32,33,34,20,23,22,5,3,16/E:(3,4)(5,6)(26,27,28)/rA:34nCCOCOCCCCCCCCCCOCCCNCONCCCCCCClCFFF/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;d12;s13;d14;s12s15;s15;w17;s18;t19;s18;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s26;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H16ClF3N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0794 |
Area: | 705.627 |
Solvation: | -4.56123 |
Coulombic: | -71.444 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 488.843 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.47 |
LogP (Chemaxon): | 4.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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