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Chemical ID: 7021374
Chemical ID:
7021374
Name [?]:
[4-[[2-(2-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Oc2ccc(cc2)C=NNC(=O)COc3ccc4ccccc4c3
InChi [?]:
InChI=1/C29H26N2O7/c1-34-25-15-22(16-26(35-2)28(25)36-3)29(33)38-23-11-8-19(9-12-23)17-30-31-27(32)18-37-24-13-10-20-6-4-5-7-21(20)14-24/h4-17H,18H2,1-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,12,10,34,35,33,36,18,20,31,17,21,30,38,4,6,22,27,19,32,37,5,16,29,3,7,25,8,13,23,24,26,14,2,11,9,28,15/E:(1,2)(8,9)(11,12)(15,16)(25,26)(34,35)/rA:38nCOCCCCCCOCOCCOOCCCCCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;w22;s23;s24;d25;s25;s27;s28;s29;d30;s31;s32;d33;s34;d35;d32s36;d29s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26N2O7 |
All Atoms: | 64 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15665 |
Area: | 805.714 |
Solvation: | -10.9862 |
Coulombic: | -66.8036 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 514.526 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 9 |
XLogP: | 5.79 |
LogP (Chemaxon): | 4.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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