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Chemical ID: 6624829
Chemical ID:
6624829
Name [?]:
[2-methoxy-4-[(2-phenoxyacetyl)aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3
InChi [?]:
InChI=1/C27H28N2O6/c1-3-4-16-33-23-13-11-21(12-14-23)27(31)35-24-15-10-20(17-25(24)32-2)18-28-29-26(30)19-34-22-8-6-5-7-9-22/h5-15,17-18H,3-4,16,19H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,22,2,3,33,32,34,31,35,17,8,10,7,11,16,4,19,23,28,18,9,30,6,15,20,26,12,24,25,27,13,21,5,29,14/E:(6,7)(8,9)(11,12)(13,14)/rA:35nCCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;s15;d16;s17;d18;d15s19;s20;s21;s18;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6219 |
Area: | 773.702 |
Solvation: | -8.72069 |
Coulombic: | -61.4846 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 476.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.09 |
LogP (Chemaxon): | 4.95 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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