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Chemical ID: 6650253
Chemical ID:
6650253
Name [?]:
[4-[(2-ethoxybenzoyl)aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
CCOc1ccccc1C(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C25H22N2O4/c1-2-30-23-11-7-6-10-22(23)25(29)27-26-18-20-12-15-21(16-13-20)31-24(28)17-14-19-8-4-3-5-9-19/h3-18H,2H2,1H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,30,7,6,27,31,8,5,16,20,25,17,19,24,14,26,15,18,9,4,22,10,13,12,23,11,3,21/E:(4,5)(8,9)(12,13)(15,16)/rA:31nCCOCCCCCCCONNCCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s21;d22;s22;w24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0161 |
Area: | 655.087 |
Solvation: | -6.36108 |
Coulombic: | -46.7084 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 414.453 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.11 |
LogP (Chemaxon): | 5.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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