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Chemical ID: 7040448
Chemical ID:
7040448
Name [?]:
[3-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]phenyl] 3,4,5-trimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1OC)OC)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C25H21BrO6/c1-29-22-14-18(15-23(30-2)24(22)31-3)25(28)32-20-6-4-5-16(13-20)7-12-21(27)17-8-10-19(26)11-9-17/h4-15H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,12,10,18,19,17,22,27,31,28,30,23,21,4,6,20,26,5,29,16,24,3,7,8,13,32,25,14,2,11,9,15/E:(1,2)(8,9)(10,11)(14,15)(22,23)(29,30)/rA:32nCOCCCCCCOCOCCOOCCCCCCCCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;w22;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21BrO6 |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4748 |
Area: | 708.544 |
Solvation: | -7.23881 |
Coulombic: | -51.2544 |
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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