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Chemical ID: 5781455
Chemical ID:
5781455
Name [?]:
[4-[3-(5-bromo-2-methoxy-phenyl)prop-2-enoyl]phenyl] 4-chlorobenzoate
SMILES [?]:
COc1ccc(cc1C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)Cl)Br
InChi [?]:
InChI=1/C23H16BrClO4/c1-28-22-13-7-18(24)14-17(22)6-12-21(26)15-4-10-20(11-5-15)29-23(27)16-2-8-19(25)9-3-16/h2-14H,1H3
InChi Info:
AuxInfo=1/0/N:1,23,27,14,18,9,5,24,26,15,17,10,4,7,13,22,8,6,25,16,11,3,20,29,28,12,21,2,19/E:(2,3)(4,5)(8,9)(10,11)/rA:29nCOCCCCCCCCCOCCCCCCOCOCCCCCCClBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H16BrClO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2075 |
Area: | 652.249 |
Solvation: | -4.09874 |
Coulombic: | -38.3212 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 471.727 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.68 |
LogP (Chemaxon): | 6.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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