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Chemical ID: 5435310
Chemical ID:
5435310
Name [?]:
[4-oxo-3-(4-propylphenoxy)-chromen-7-yl] 4-pentoxybenzoate
SMILES [?]:
CCCCCOc1ccc(cc1)C(=O)Oc2ccc3c(c2)occ(c3=O)Oc4ccc(cc4)CCC
InChi [?]:
InChI=1/C30H30O6/c1-3-5-6-18-33-23-14-10-22(11-15-23)30(32)36-25-16-17-26-27(19-25)34-20-28(29(26)31)35-24-12-8-21(7-4-2)9-13-24/h8-17,19-20H,3-7,18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,35,3,4,34,30,32,9,11,29,33,8,12,17,18,5,21,23,31,10,7,28,16,19,20,24,25,13,26,14,6,22,27,15/E:(8,9)(10,11)(12,13)(14,15)/rA:36nCCCCCOCCCCCCCOOCCCCCCOCCCOOCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;d23;s19s24;d25;s24;s27;s28;d29;s30;d31;d28s32;s31;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H30O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7956 |
Area: | 782.801 |
Solvation: | -4.77438 |
Coulombic: | -54.3541 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 486.556 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 8.29 |
LogP (Chemaxon): | 7.44 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
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