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Chemical ID: 6874895
Chemical ID:
6874895
Name [?]:
methyl 4-[[2-(4-chlorophenyl)-6-methyl-4-oxo-chromen-3-yl]oxymethyl]benzoate
SMILES [?]:
Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)Cl)OCc4ccc(cc4)C(=O)OC
InChi [?]:
InChI=1/C25H19ClO5/c1-15-3-12-21-20(13-15)22(27)24(23(31-21)17-8-10-19(26)11-9-17)30-14-16-4-6-18(7-5-16)25(28)29-2/h3-13H,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,31,3,23,27,24,26,14,18,15,17,4,7,21,2,22,13,25,16,6,5,8,11,10,28,19,9,29,30,20,12/E:(4,5)(6,7)(8,9)(10,11)/rA:31nCCCCCCCCOCCOCCCCCCClOCCCCCCCCOOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s16;s10;s20;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H19ClO5 |
All Atoms: | 50 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4415 |
Area: | 653.881 |
Solvation: | -3.90557 |
Coulombic: | -48.9059 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 434.868 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.58 |
LogP (Chemaxon): | 5.68 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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