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Chemical ID: 4557140
Chemical ID:
4557140
Name [?]:
7-benzyloxy-6-hexyl-3-phenyl-chromen-4-one
SMILES [?]:
CCCCCCc1cc2c(cc1OCc3ccccc3)occ(c2=O)c4ccccc4
InChi [?]:
InChI=1/C28H28O3/c1-2-3-4-9-16-23-17-24-27(18-26(23)30-19-21-12-7-5-8-13-21)31-20-25(28(24)29)22-14-10-6-11-15-22/h5-8,10-15,17-18,20H,2-4,9,16,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,18,29,17,19,5,28,30,16,20,27,31,6,8,11,14,22,15,26,7,9,23,12,10,24,25,13,21/E:(7,8)(10,11)(12,13)(14,15)/rA:31nCCCCCCCCCCCCOCCCCCCCOCCCOCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s10;s21;d22;s9s23;d24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H28O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7398 |
Area: | 691.53 |
Solvation: | -3.5485 |
Coulombic: | -28.333 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.52 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 8.13 |
LogP (Chemaxon): | 7.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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