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Chemical ID: 7040442
Chemical ID:
7040442
Name [?]:
[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C=CC(=O)c2ccc(cc2)OC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C25H21BrO6/c1-29-22-14-16(15-23(30-2)24(22)31-3)8-13-21(27)17-9-11-18(12-10-17)32-25(28)19-6-4-5-7-20(19)26/h4-15H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,28,29,27,30,13,18,22,19,21,14,4,6,5,17,20,26,31,15,3,7,8,24,32,16,25,2,11,9,23/E:(1,2)(9,10)(11,12)(14,15)(22,23)(29,30)/rA:32nCOCCCCCCOCOCCCCOCCCCCCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21BrO6 |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73679 |
Area: | 696.953 |
Solvation: | -7.68704 |
Coulombic: | -51.3285 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 497.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.49 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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