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Chemical ID: 6629302
Chemical ID:
6629302
Name [?]:
[2-methoxy-4-[[2-(2-methylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccccc3C
InChi [?]:
InChI=1/C27H28N2O6/c1-4-15-33-22-12-10-21(11-13-22)27(31)35-24-14-9-20(16-25(24)32-3)17-28-29-26(30)18-34-23-8-6-5-7-19(23)2/h5-14,16-17H,4,15,18H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,35,21,2,32,31,33,30,16,7,9,6,10,15,3,18,22,27,34,17,8,5,29,14,19,25,11,23,24,26,12,20,4,28,13/E:(10,11)(12,13)/rA:35nCCCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCC/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;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5336 |
Area: | 767.151 |
Solvation: | -8.64513 |
Coulombic: | -61.0994 |
Bond Count [?]
All: | 37 |
Single: | 25 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 476.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 5.75 |
LogP (Chemaxon): | 5.02 |
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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