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Chemical ID: 4572163
Chemical ID:
4572163
Name [?]:
ethyl 4-[7-(isopropoxycarbonylmethoxy)-4-oxo-chromen-3-yl]oxybenzoate
SMILES [?]:
CCOC(=O)c1ccc(cc1)Oc2coc3cc(ccc3c2=O)OCC(=O)OC(C)C
InChi [?]:
InChI=1/C23H22O8/c1-4-27-23(26)15-5-7-16(8-6-15)31-20-12-29-19-11-17(9-10-18(19)22(20)25)28-13-21(24)30-14(2)3/h5-12,14H,4,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,31,2,7,11,8,10,19,20,17,14,25,29,6,9,18,21,16,13,26,22,4,27,23,5,3,24,15,28,12/E:(2,3)(5,6)(7,8)/rA:31nCCOCOCCCCCCOCCOCCCCCCCOOCCOOCCC/rB:s1;s2;s3;d4;s4;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;s15;s16;d17;s18;d19;d16s20;s13s21;d22;s18;s24;s25;d26;s26;s28;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H22O8 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7276 |
Area: | 682.003 |
Solvation: | -6.32252 |
Coulombic: | -70.2972 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 426.416 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 4.34 |
LogP (Chemaxon): | 3.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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