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Chemical ID: 7401505
Chemical ID:
7401505
Name [?]:
2-(2,4-dimethoxyphenyl)-4-[(2,4-dimethoxyphenyl)aminomethylene]isoquinoline-1,3-dione
SMILES [?]:
COc1ccc(c(c1)OC)NC=C2c3ccccc3C(=O)N(C2=O)c4ccc(cc4OC)OC
InChi [?]:
InChI=1/C26H24N2O6/c1-31-16-9-11-21(23(13-16)33-3)27-15-20-18-7-5-6-8-19(18)25(29)28(26(20)30)22-12-10-17(32-2)14-24(22)34-4/h5-15,27H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,34,10,32,16,17,15,18,4,27,5,26,8,29,12,3,28,14,19,13,6,25,7,30,20,23,11,22,21,24,2,33,9,31/rA:34nCOCCCCCCOCNCCCCCCCCCONCOCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s13s22;d23;s22;s25;d26;s27;d28;d25s29;s30;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H24N2O6 |
All Atoms: | 58 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.65056 |
Area: | 679.831 |
Solvation: | -7.34522 |
Coulombic: | -66.9273 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.479 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.07 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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