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Chemical ID: 4556991
Chemical ID:
4556991
Name [?]:
methyl 4-[7-(ethoxycarbonylmethoxy)-4-oxo-chromen-3-yl]oxybenzoate
SMILES [?]:
CCOC(=O)COc1ccc2c(c1)occ(c2=O)Oc3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C21H18O8/c1-3-26-19(22)12-27-15-8-9-16-17(10-15)28-11-18(20(16)23)29-14-6-4-13(5-7-14)21(24)25-2/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,22,24,21,25,9,10,13,15,6,23,20,8,11,12,16,4,17,26,5,18,27,28,3,7,14,19/E:(4,5)(6,7)/rA:29nCCOCOCOCCCCCCOCCCOOCCCCCCCOOC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s12;s14;d15;s11s16;d17;s16;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18O8 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3545 |
Area: | 634.225 |
Solvation: | -6.50111 |
Coulombic: | -69.7226 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.363 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.46 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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