ChemDB: Chemical Search
Download
Chemical ID: 6882022
Chemical ID:
6882022
Name [?]:
N-(2-butoxyphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxy-phenyl]-prop-2-enamide
SMILES [?]:
CCCCOc1ccccc1NC(=O)C=Cc2ccc(c(c2)OC)OCc3c(cccc3Cl)Cl
InChi [?]:
InChI=1/C27H27Cl2NO4/c1-3-4-16-33-24-11-6-5-10-23(24)30-27(31)15-13-19-12-14-25(26(17-19)32-2)34-18-20-21(28)8-7-9-22(20)29/h5-15,17H,3-4,16,18H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,24,2,3,9,8,30,29,31,10,7,18,16,19,15,4,22,26,17,27,28,32,11,6,20,21,13,34,33,12,14,23,5,25/E:(8,9)(21,22)(28,29)/rA:34nCCCCOCCCCCCNCOCCCCCCCCOCOCCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s26;s27;d28;s29;d30;d27s31;s32;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27Cl2NO4 |
All Atoms: | 61 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5022 |
Area: | 759.97 |
Solvation: | -6.497 |
Coulombic: | -46.8763 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 500.413 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.05 |
LogP (Chemaxon): | 6.95 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|