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Chemical ID: 6896525
Chemical ID:
6896525
Name [?]:
ethyl 2-[2-(3,4-dimethoxyphenyl)-4-oxo-chromen-3-yl]oxypropanoate
SMILES [?]:
CCOC(=O)C(C)Oc1c(=O)c2ccccc2oc1c3ccc(c(c3)OC)OC
InChi [?]:
InChI=1/C22H22O7/c1-5-27-22(24)13(2)28-21-19(23)15-8-6-7-9-16(15)29-20(21)14-10-11-17(25-3)18(12-14)26-4/h6-13H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,7,29,27,2,14,15,13,16,21,22,25,6,20,12,17,23,24,10,19,9,4,11,5,28,26,3,8,18/rA:29cCCOCOCCOCCOCCCCCCOCCCCCCCOCOC/rB:s1;s2;s3;d4;s4;s6;s6;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22O7 |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.72035 |
Area: | 589.545 |
Solvation: | -7.01828 |
Coulombic: | -59.8803 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.406 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.09 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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