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Chemical ID: 5756312
Chemical ID:
5756312
Name [?]:
[4-[3-(5-bromo-2-methoxy-phenyl)prop-2-enoyl]phenyl] 4-methylbenzoate
SMILES [?]:
Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C(=O)C=Cc3cc(ccc3OC)Br
InChi [?]:
InChI=1/C24H19BrO4/c1-16-3-5-18(6-4-16)24(27)29-21-11-7-17(8-12-21)22(26)13-9-19-15-20(25)10-14-23(19)28-2/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,3,7,4,6,13,15,20,24,12,16,19,25,22,2,14,5,21,23,11,17,26,8,29,18,9,27,10/E:(3,4)(5,6)(7,8)(11,12)/rA:29nCCCCCCCCOOCCCCCCCOCCCCCCCCOCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s26;s27;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19BrO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9534 |
Area: | 640.185 |
Solvation: | -4.05126 |
Coulombic: | -38.2319 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 451.309 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.5 |
LogP (Chemaxon): | 6.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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