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Chemical ID: 7040444
Chemical ID:
7040444
Name [?]:
[4-[3-(2,5-dimethoxyphenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 2-bromobenzoate
SMILES [?]:
COc1ccc(c(c1)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)c3ccccc3Br)OC
InChi [?]:
InChI=1/C25H21BrO6/c1-29-17-10-13-22(30-2)19(15-17)21(27)11-8-16-9-12-23(24(14-16)31-3)32-25(28)18-6-4-5-7-20(18)26/h4-15H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,20,26,27,25,28,12,14,4,11,15,5,18,8,13,3,24,7,29,9,6,16,17,22,30,10,23,2,31,19,21/rA:32nCOCCCCCCCOCCCCCCCCOCOCOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21BrO6 |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.814 |
Area: | 690.879 |
Solvation: | -7.45798 |
Coulombic: | -50.212 |
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: | 5.62 |
LogP (Chemaxon): | 5.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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