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Chemical ID: 7040082
Chemical ID:
7040082
Name [?]:
[4-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl] 2-bromobenzoate
SMILES [?]:
COc1ccc(cc1)C=CC(=O)c2ccc(cc2)OC(=O)c3ccccc3Br
InChi [?]:
InChI=1/C23H17BrO4/c1-27-18-11-6-16(7-12-18)8-15-22(25)17-9-13-19(14-10-17)28-23(26)20-4-2-3-5-21(20)24/h2-15H,1H3
InChi Info:
AuxInfo=1/0/N:1,24,25,23,26,5,7,9,14,18,4,8,15,17,10,6,13,3,16,22,27,11,20,28,12,21,2,19/E:(6,7)(9,10)(11,12)(13,14)/rA:28nCOCCCCCCCCCOCCCCCCOCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17BrO4 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3754 |
Area: | 626.688 |
Solvation: | -4.2918 |
Coulombic: | -38.1228 |
Bond Count [?]
All: | 30 |
Single: | 18 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.283 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.06 |
LogP (Chemaxon): | 5.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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