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Chemical ID: 6631398
Chemical ID:
6631398
Name [?]:
[4-[[2-(4-ethylphenoxy)acetyl]aminoiminomethyl]phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc(cc3)CC
InChi [?]:
InChI=1/C27H28N2O5/c1-3-17-32-23-15-9-22(10-16-23)27(31)34-25-13-7-21(8-14-25)18-28-29-26(30)19-33-24-11-5-20(4-2)6-12-24/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,34,2,33,29,31,16,18,7,9,28,32,15,19,6,10,3,20,25,30,17,8,5,27,14,23,11,21,22,24,12,4,26,13/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCCOCCCCCCCOOCCCCCCCNNCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s30;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7467 |
Area: | 768.704 |
Solvation: | -7.47094 |
Coulombic: | -54.1873 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 460.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.77 |
LogP (Chemaxon): | 5.67 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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