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Chemical ID: 6649959
Chemical ID:
6649959
Name [?]:
[4-[[2-(4-butoxyphenoxy)acetyl]aminoiminomethyl]phenyl] 4-methylbenzoate
SMILES [?]:
CCCCOc1ccc(cc1)OCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C27H28N2O5/c1-3-4-17-32-23-13-15-24(16-14-23)33-19-26(30)29-28-18-21-7-11-25(12-8-21)34-27(31)22-9-5-20(2)6-10-22/h5-16,18H,3-4,17,19H2,1-2H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,34,2,3,30,32,20,24,29,33,21,23,7,11,8,10,4,18,13,31,19,28,6,9,22,14,26,17,16,15,27,5,12,25/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:34nCCCCOCCCCCCOCCONNCCCCCCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.903 |
Area: | 768.06 |
Solvation: | -7.29852 |
Coulombic: | -54.2455 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 460.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.88 |
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
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