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Chemical ID: 7021195
Chemical ID:
7021195
Name [?]:
[2-ethoxy-4-[(4-methylbenzoyl)aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2cc(c(c(c2)OC)OC)OC)C=NNC(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C27H28N2O7/c1-6-35-22-13-18(16-28-29-26(30)19-10-7-17(2)8-11-19)9-12-21(22)36-27(31)20-14-23(32-3)25(34-5)24(15-20)33-4/h7-16H,6H2,1-5H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,36,20,24,22,2,32,34,7,31,35,8,5,18,14,25,33,6,30,13,9,4,17,15,16,28,11,26,27,29,12,19,23,21,3,10/E:(3,4)(7,8)(10,11)(14,15)(23,24)(32,33)/rA:36nCCOCCCCCCOCOCCCCCCOCOCOCCNNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s15;s23;s6;w25;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O7 |
All Atoms: | 64 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.98963 |
Area: | 779.92 |
Solvation: | -9.50838 |
Coulombic: | -68.2068 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 492.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.35 |
LogP (Chemaxon): | 4.27 |
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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