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Chemical ID: 6646793
Chemical ID:
6646793
Name [?]:
[2-methoxy-4-[[2-(2-naphthyloxy)acetyl]aminoiminomethyl]phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)COc3ccc4ccccc4c3
InChi [?]:
InChI=1/C28H24N2O6/c1-33-23-11-9-21(10-12-23)28(32)36-25-14-7-19(15-26(25)34-2)17-29-30-27(31)18-35-24-13-8-20-5-3-4-6-22(20)16-24/h3-17H,18H2,1-2H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,19,32,33,31,34,14,29,5,7,4,8,28,13,16,36,20,25,15,30,6,35,3,27,12,17,23,9,21,22,24,10,2,18,26,11/E:(9,10)(11,12)/rA:36nCOCCCCCCCOOCCCCCCOCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;s30;d31;s32;d33;d30s34;d27s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24N2O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.81316 |
Area: | 754.62 |
Solvation: | -9.05234 |
Coulombic: | -61.0117 |
Bond Count [?]
All: | 39 |
Single: | 25 |
Double: | 14 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 484.5 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 6.01 |
LogP (Chemaxon): | 4.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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