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Chemical ID: 4403398
Chemical ID:
4403398
Name [?]:
[5-methoxy-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
SMILES [?]:
COc1ccc(c(c1)OC(=O)c2ccccc2Br)C(=O)C=Cc3ccccc3OC
InChi [?]:
InChI=1/C24H19BrO5/c1-28-17-12-13-19(21(26)14-11-16-7-3-6-10-22(16)29-2)23(15-17)30-24(27)18-8-4-5-9-20(18)25/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,25,14,15,26,24,13,16,27,22,4,5,21,8,23,3,12,6,17,19,28,7,10,18,20,11,2,29,9/rA:30nCOCCCCCCOCOCCCCCCBrCOCCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;s6;d19;s19;w21;s22;s23;d24;s25;d26;d23s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19BrO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42228 |
Area: | 604.991 |
Solvation: | -5.70249 |
Coulombic: | -43.9026 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.309 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.98 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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