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Chemical ID: 6591498
Chemical ID:
6591498
Name [?]:
4-[(4-acetylphenyl)aminomethylene]-2-[(4-methoxyphenyl)methyl]isoquinoline-1,3-dione
SMILES [?]:
CC(=O)c1ccc(cc1)NC=C2c3ccccc3C(=O)N(C2=O)Cc4ccc(cc4)OC
InChi [?]:
InChI=1/C26H22N2O4/c1-17(29)19-9-11-20(12-10-19)27-15-24-22-5-3-4-6-23(22)25(30)28(26(24)31)16-18-7-13-21(32-2)14-8-18/h3-15,27H,16H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,32,15,16,14,17,26,30,5,9,6,8,27,29,11,24,2,25,4,7,28,13,18,12,19,22,10,21,3,20,23,31/E:(7,8)(9,10)(11,12)(13,14)/rA:32nCCOCCCCCCNCCCCCCCCCONCOCCCCCCCOC/rB:s1;d2;s2;s4;d5;s6;d7;d4s8;s7;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;d19;s19;s12s21;d22;s21;s24;s25;d26;s27;d28;d25s29;s28;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22N2O4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3674 |
Area: | 652.967 |
Solvation: | -4.95676 |
Coulombic: | -54.4721 |
Bond Count [?]
All: | 35 |
Single: | 22 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 426.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.31 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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