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Chemical ID: 6854567
Chemical ID:
6854567
Name [?]:
[4-[2-cyano-2-(isopropylcarbamoyl)vinyl]-2-methoxy-phenyl] 4-(4-chlorophenoxy)butanoate
SMILES [?]:
CC(C)NC(=O)C(=Cc1ccc(c(c1)OC)OC(=O)CCCOc2ccc(cc2)Cl)C#N
InChi [?]:
InChI=1/C24H25ClN2O5/c1-16(2)27-24(29)18(15-26)13-17-6-11-21(22(14-17)30-3)32-23(28)5-4-12-31-20-9-7-19(25)8-10-20/h6-11,13-14,16H,4-5,12H2,1-3H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,3,16,21,20,10,26,28,25,29,11,22,8,14,31,2,9,7,27,24,12,13,18,5,30,32,4,19,6,15,23,17/E:(1,2)(7,8)(9,10)/rA:32nCCCNCOCCCCCCCCOCOCOCCCOCCCCCCClCN/rB:s1;s2;s2;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s13;s15;s12;s17;d18;s18;s20;s21;s22;s23;s24;d25;s26;d27;d24s28;s27;s7;t31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25ClN2O5 |
All Atoms: | 57 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9703 |
Area: | 738.752 |
Solvation: | -6.49847 |
Coulombic: | -57.7861 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 456.918 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.77 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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