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Chemical ID: 4894523
Chemical ID:
4894523
Name [?]:
propyl 4-[7-[(2,5-dimethylphenyl)methoxy]-2-methyl-4-oxo-chromen-3-yl]oxybenzoate
SMILES [?]:
CCCOC(=O)c1ccc(cc1)Oc2c(oc3cc(ccc3c2=O)OCc4cc(ccc4C)C)C
InChi [?]:
InChI=1/C29H28O6/c1-5-14-32-29(31)21-8-10-23(11-9-21)35-28-20(4)34-26-16-24(12-13-25(26)27(28)30)33-17-22-15-18(2)6-7-19(22)3/h6-13,15-16H,5,14,17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,34,33,35,2,30,31,8,12,9,11,20,21,3,28,18,26,29,32,15,7,27,10,19,22,17,23,14,5,24,6,4,25,16,13/E:(8,9)(10,11)/rA:35nCCCOCOCCCCCCOCCOCCCCCCCOOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;d23;s19;s25;s26;s27;d28;s29;d30;d27s31;s32;s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H28O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8565 |
Area: | 743.306 |
Solvation: | -4.7262 |
Coulombic: | -53.9064 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 472.529 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.94 |
LogP (Chemaxon): | 6.43 |
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.
Chemical Mix | Source | External ID | Descriptor | Value |
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