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Chemical ID: 6629190
Chemical ID:
6629190
Name [?]:
[4-[[(4-ethoxyphenyl)carbamoylformyl]aminoiminomethyl]-2-methoxy-phenyl] 4-propoxybenzoate
SMILES [?]:
CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(=O)Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C28H29N3O7/c1-4-16-37-23-11-7-20(8-12-23)28(34)38-24-15-6-19(17-25(24)35-3)18-29-31-27(33)26(32)30-21-9-13-22(14-10-21)36-5-2/h6-15,17-18H,4-5,16H2,1-3H3,(H,30,32)(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,38,21,2,37,16,7,9,31,35,6,10,32,34,15,3,18,22,17,8,30,33,5,14,19,27,25,11,23,29,24,28,26,12,20,36,4,13/E:(7,8)(9,10)(11,12)(13,14)/rA:38nCCCOCCCCCCCOOCCCCCCOCCNNCOCONCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s17;w22;s23;s24;d25;s25;d27;s27;s29;s30;d31;s32;d33;d30s34;s33;s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29N3O7 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9407 |
Area: | 816.832 |
Solvation: | -7.4801 |
Coulombic: | -86.1419 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 519.546 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 5.21 |
LogP (Chemaxon): | 4.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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