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Chemical ID: 6629015
Chemical ID:
6629015
Name [?]:
[4-[[2-(3,4-dimethylphenoxy)acetyl]aminoiminomethyl]-2-methoxy-phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc(c(c3)C)C
InChi [?]:
InChI=1/C28H30N2O6/c1-5-14-34-23-11-8-22(9-12-23)28(32)36-25-13-7-21(16-26(25)33-4)17-29-30-27(31)18-35-24-10-6-19(2)20(3)15-24/h6-13,15-17H,5,14,18H2,1-4H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,36,35,21,2,31,16,7,9,30,6,10,15,3,34,18,22,27,32,33,17,8,5,29,14,19,25,11,23,24,26,12,20,4,28,13/E:(8,9)(11,12)/rA:36nCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;d32;d29s33;s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9986 |
Area: | 789.573 |
Solvation: | -8.74072 |
Coulombic: | -60.7226 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 490.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.39 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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