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Chemical ID: 6647542
Chemical ID:
6647542
Name [?]:
[2-methoxy-4-[(4-methylbenzoyl)aminoiminomethyl]phenyl] 4-butoxybenzoate
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C27H28N2O5/c1-4-5-16-33-23-13-11-22(12-14-23)27(31)34-24-15-8-20(17-25(24)32-3)18-28-29-26(30)21-9-6-19(2)7-10-21/h6-15,17-18H,4-5,16H2,1-3H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,34,22,2,3,30,32,17,29,33,8,10,7,11,16,4,19,23,31,18,28,9,6,15,20,26,12,24,25,27,13,21,5,14/E:(6,7)(9,10)(11,12)(13,14)/rA:34nCCCCOCCCCCCCOOCCCCCCOCCNNCOCCCCCCC/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;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3514 |
Area: | 743.111 |
Solvation: | -6.22633 |
Coulombic: | -56.0851 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 460.522 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.84 |
LogP (Chemaxon): | 5.64 |
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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