Chemical ID: 6854567

CC(C)NC(=O)C(=Cc1ccc(c(c1)OC)OC(=O)CCCOc2ccc(cc2)Cl)C#N
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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Descriptor Annotations

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