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Chemical ID: 5277085
Chemical ID:
5277085
Name [?]:
[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Oc2ccc(cc2)C(=O)C=Cc3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C25H20Cl2O6/c1-30-22-12-17(13-23(31-2)24(22)32-3)25(29)33-19-9-5-16(6-10-19)21(28)11-7-15-4-8-18(26)14-20(15)27/h4-14H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,27,18,20,25,28,17,21,24,4,6,30,26,19,5,29,16,31,22,3,7,8,13,33,32,23,14,2,11,9,15/E:(1,2)(5,6)(9,10)(12,13)(22,23)(30,31)/rA:33nCOCCCCCCOCOCCOOCCCCCCCOCCCCCCCCClCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;w24;s25;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20Cl2O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8281 |
Area: | 722.628 |
Solvation: | -7.23758 |
Coulombic: | -51.2896 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 487.328 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.94 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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