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Chemical ID: 6646995
Chemical ID:
6646995
Name [?]:
[4-[2-(4-phenylphenoxy)propanoylaminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccc(cc2)OC)Oc3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C30H26N2O5/c1-21(36-27-18-10-24(11-19-27)23-6-4-3-5-7-23)29(33)32-31-20-22-8-14-28(15-9-22)37-30(34)25-12-16-26(35-2)17-13-25/h3-21H,1-2H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,24,35,34,36,33,37,9,13,28,30,18,22,10,12,19,21,27,31,7,2,8,32,29,17,20,26,11,3,15,6,5,4,16,23,25,14/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)/rA:37cCCCONNCCCCCCCOCOCCCCCCOCOCCCCCCCCCCCC/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;s2;s25;s26;d27;s28;d29;d26s30;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H26N2O5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1778 |
Area: | 785.764 |
Solvation: | -7.46629 |
Coulombic: | -55.8906 |
Bond Count [?]
All: | 40 |
Single: | 25 |
Double: | 15 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.538 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 7.56 |
LogP (Chemaxon): | 6.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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