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Chemical ID: 4956701
Chemical ID:
4956701
Name [?]:
[4-[3-(4-acetoxy-3-methoxy-phenyl)prop-2-enoyl]-2-methoxy-phenyl] acetate
SMILES [?]:
CC(=O)Oc1ccc(cc1OC)C=CC(=O)c2ccc(c(c2)OC)OC(=O)C
InChi [?]:
InChI=1/C21H20O7/c1-13(22)27-18-9-6-15(11-20(18)25-3)5-8-17(24)16-7-10-19(28-14(2)23)21(12-16)26-4/h5-12H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,12,24,13,7,18,14,6,19,9,22,2,26,8,17,15,5,20,10,21,3,27,16,11,23,4,25/rA:28nCCOOCCCCCCOCCCCOCCCCCCOCOCOC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20O7 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.54637 |
Area: | 602.719 |
Solvation: | -7.52159 |
Coulombic: | -56.8907 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 384.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.71 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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