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Chemical ID: 4267609
Chemical ID:
4267609
Name [?]:
[4-[1-[4-(2-chlorobenzoyl)oxyphenyl]-1-methyl-ethyl]phenyl] 2-chlorobenzoate
SMILES [?]:
CC(C)(c1ccc(cc1)OC(=O)c2ccccc2Cl)c3ccc(cc3)OC(=O)c4ccccc4Cl
InChi [?]:
InChI=1/C29H22Cl2O4/c1-29(2,19-11-15-21(16-12-19)34-27(32)23-7-3-5-9-25(23)30)20-13-17-22(18-14-20)35-28(33)24-8-4-6-10-26(24)31/h3-18H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,15,31,16,32,14,30,17,33,5,9,21,25,6,8,22,24,4,20,7,23,13,29,18,34,11,27,2,19,35,12,28,10,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(30,31)(32,33)(34,35)/rA:35nCCCCCCCCCOCOCCCCCCClCCCCCCOCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s2;s20;d21;s22;d23;d20s24;s23;s26;d27;s27;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H22Cl2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.5929 |
Area: | 746.27 |
Solvation: | -3.06384 |
Coulombic: | -44.6181 |
Bond Count [?]
All: | 38 |
Single: | 24 |
Double: | 14 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 505.388 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 9.58 |
LogP (Chemaxon): | 8.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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