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Chemical ID: 7040487
Chemical ID:
7040487
Name [?]:
[2-methoxy-4-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]-phenyl] 4-bromobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2)Br)C=CC(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C29H21BrO4/c1-33-28-19-20(8-18-27(28)34-29(32)24-13-15-25(30)16-14-24)7-17-26(31)23-11-9-22(10-12-23)21-5-3-2-4-6-21/h2-19H,1H3
InChi Info:
AuxInfo=1/0/N:1,32,31,33,30,34,19,6,25,27,24,28,13,17,14,16,20,7,4,5,29,26,23,12,15,21,8,3,10,18,22,11,2,9/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/rA:34nCOCCCCCCOCOCCCCCCBrCCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H21BrO4 |
All Atoms: | 55 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0928 |
Area: | 740.066 |
Solvation: | -4.40879 |
Coulombic: | -40.9449 |
Bond Count [?]
All: | 37 |
Single: | 22 |
Double: | 15 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 513.379 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.73 |
LogP (Chemaxon): | 7.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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