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Chemical ID: 6650406
Chemical ID:
6650406
Name [?]:
[4-[(2-methoxy-2-phenyl-acetyl)aminoiminomethyl]phenyl] 3-phenylprop-2-enoate
SMILES [?]:
COC(c1ccccc1)C(=O)NN=Cc2ccc(cc2)OC(=O)C=Cc3ccccc3
InChi [?]:
InChI=1/C25H22N2O4/c1-30-24(21-10-6-3-7-11-21)25(29)27-26-18-20-12-15-22(16-13-20)31-23(28)17-14-19-8-4-2-5-9-19/h2-18,24H,1H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,29,7,28,30,6,8,27,31,5,9,16,20,25,17,19,24,14,26,15,4,18,22,3,10,13,12,23,11,2,21/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/rA:31cCOCCCCCCCCONNCCCCCCCOCOCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;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: | 1 |
ZAP Information [?]
Total: | 9.88912 |
Area: | 656.669 |
Solvation: | -6.52761 |
Coulombic: | -48.9108 |
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: | 5.11 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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