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Chemical ID: 7021098
Chemical ID:
7021098
Name [?]:
[4-[[2-(4-chloro-2-methyl-phenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)COc3ccc(cc3C)Cl
InChi [?]:
InChI=1/C27H27ClN2O7/c1-5-35-25-13-18(15-29-30-26(31)16-36-21-11-8-20(28)12-17(21)2)6-9-23(25)37-27(32)19-7-10-22(33-3)24(14-19)34-4/h6-15H,5,16H2,1-4H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,36,22,20,2,7,14,32,8,15,31,34,5,18,23,28,35,6,13,33,30,16,9,17,4,26,11,37,24,25,27,12,21,19,3,29,10/rA:37nCCOCCCCCCOCOCCCCCCOCOCCNNCOCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s6;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27ClN2O7 |
All Atoms: | 64 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.5889 |
Area: | 827.12 |
Solvation: | -11.0891 |
Coulombic: | -66.2337 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 526.965 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.66 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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