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Chemical ID: 4154064
Chemical ID:
4154064
Name [?]:
[3-(2,5-dimethylphenoxy)-4-oxo-chromen-7-yl] 3-methylbenzoate
SMILES [?]:
Cc1cccc(c1)C(=O)Oc2ccc3c(c2)occ(c3=O)Oc4cc(ccc4C)C
InChi [?]:
InChI=1/C25H20O5/c1-15-5-4-6-18(11-15)25(27)29-19-9-10-20-22(13-19)28-14-23(24(20)26)30-21-12-16(2)7-8-17(21)3/h4-14H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,29,4,3,5,26,27,12,13,7,24,16,18,2,25,28,6,11,14,23,15,19,20,8,21,9,17,10,22/rA:30nCCCCCCCCOOCCCCCCOCCCOOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;d12;s13;d14;d11s15;s15;s17;d18;s14s19;d20;s19;s22;s23;d24;s25;d26;d23s27;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20O5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2394 |
Area: | 626.579 |
Solvation: | -3.42512 |
Coulombic: | -46.0638 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 400.423 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.09 |
LogP (Chemaxon): | 6.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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