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Chemical ID: 7021122
Chemical ID:
7021122
Name [?]:
[2-ethoxy-4-[(2-phenylacetyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate
SMILES [?]:
CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)Cc3ccccc3
InChi [?]:
InChI=1/C26H26N2O6/c1-4-33-24-14-19(17-27-28-25(29)15-18-8-6-5-7-9-18)10-12-22(24)34-26(30)20-11-13-21(31-2)23(16-20)32-3/h5-14,16-17H,4,15H2,1-3H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,22,20,2,32,31,33,30,34,7,14,8,15,5,28,18,23,29,6,13,16,9,17,4,26,11,24,25,27,12,21,19,3,10/E:(6,7)(8,9)/rA:34nCCOCCCCCCOCOCCCCCCOCOCCNNCOCCCCCCC/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;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H26N2O6 |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.29621 |
Area: | 749.32 |
Solvation: | -9.43679 |
Coulombic: | -59.2033 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 462.495 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.94 |
LogP (Chemaxon): | 4.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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