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Chemical ID: 6647394
Chemical ID:
6647394
Name [?]:
[4-(benzamidoiminomethyl)phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccccc3
InChi [?]:
InChI=1/C25H24N2O4/c1-2-3-17-30-22-15-11-21(12-16-22)25(29)31-23-13-9-19(10-14-23)18-26-27-24(28)20-7-5-4-6-8-20/h4-16,18H,2-3,17H2,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,2,3,29,28,30,27,31,17,19,8,10,16,20,7,11,4,21,18,26,9,6,15,24,12,22,23,25,13,5,14/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:31nCCCCOCCCCCCCOOCCCCCCCNNCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;w21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4271 |
Area: | 695.098 |
Solvation: | -4.95038 |
Coulombic: | -49.2758 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 416.469 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.76 |
LogP (Chemaxon): | 5.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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