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Chemical ID: 6406283
Chemical ID:
6406283
Name [?]:
[4-[(2-methoxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
COc1ccc(cc1OC)C(=O)Oc2ccc(cc2)C=NNC(=O)C(c3ccccc3)OC
InChi [?]:
InChI=1/C25H24N2O6/c1-30-21-14-11-19(15-22(21)31-2)25(29)33-20-12-9-17(10-13-20)16-26-27-24(28)23(32-3)18-7-5-4-6-8-18/h4-16,23H,1-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,10,33,29,28,30,27,31,16,18,5,15,19,4,7,20,17,26,6,14,3,8,25,23,11,21,22,24,12,2,9,32,13/E:(5,6)(7,8)(9,10)(12,13)/rA:33cCOCCCCCCOCCOOCCCCCCCNNCOCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;d27;s28;d29;d26s30;s25;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N2O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.94788 |
Area: | 680.148 |
Solvation: | -9.05584 |
Coulombic: | -61.9499 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 448.468 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.4 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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