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Chemical ID: 4443547
Chemical ID:
4443547
Name [?]:
ethyl 3-(3,4-dimethoxyphenyl)-7-(4-methylbenzoyl)oxy-4-oxo-chromene-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(=O)c2ccc(cc2o1)OC(=O)c3ccc(cc3)C)c4ccc(c(c4)OC)OC
InChi [?]:
InChI=1/C28H24O8/c1-5-34-28(31)26-24(18-10-13-21(32-3)23(14-18)33-4)25(29)20-12-11-19(15-22(20)36-26)35-27(30)17-8-6-16(2)7-9-17/h6-15H,5H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,26,36,34,2,22,24,21,25,28,12,11,29,32,14,23,20,27,13,10,30,15,31,7,8,6,18,4,9,19,5,35,33,3,17,16/E:(6,7)(8,9)/rA:36nCCOCOCCCOCCCCCCOOCOCCCCCCCCCCCCCOCOC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s8;s10;d11;s12;d13;d10s14;s6s15;s13;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;s7;s27;d28;s29;d30;d27s31;s31;s33;s30;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24O8 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2835 |
Area: | 736.733 |
Solvation: | -7.13483 |
Coulombic: | -71.2556 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 488.485 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 5.41 |
LogP (Chemaxon): | 4.7 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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