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Chemical ID: 6629568
Chemical ID:
6629568
Name [?]:
[4-[[2-(2-allylphenoxy)acetyl]aminoiminomethyl]-2-ethoxy-phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)COc3ccccc3CC=C
InChi [?]:
InChI=1/C30H32N2O6/c1-4-9-23-10-7-8-11-26(23)37-21-29(33)32-31-20-22-12-17-27(28(19-22)35-6-3)38-30(34)24-13-15-25(16-14-24)36-18-5-2/h4,7-8,10-17,19-20H,1,5-6,9,18,21H2,2-3H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:38,1,22,37,2,21,33,32,36,34,31,16,7,9,6,10,15,3,18,23,28,17,35,8,5,30,14,19,26,11,24,25,27,12,20,4,29,13/E:(13,14)(15,16)/rA:38nCCCOCCCCCCCOOCCCCCCOCCCNNCOCOCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s17;w23;s24;s25;d26;s26;s28;s29;s30;d31;s32;d33;d30s34;s35;s36;d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.3416 |
Area: | 838.551 |
Solvation: | -8.6222 |
Coulombic: | -63.1845 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 16 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 516.585 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 7.03 |
LogP (Chemaxon): | 5.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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