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Chemical ID: 7040446
Chemical ID:
7040446
Name [?]:
[4-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 2,6-dimethoxybenzoate
SMILES [?]:
COc1cccc(c1C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)Br)OC
InChi [?]:
InChI=1/C25H21BrO6/c1-29-21-5-4-6-22(30-2)24(21)25(28)32-20-14-8-16(15-23(20)31-3)7-13-19(27)17-9-11-18(26)12-10-17/h4-15H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,19,5,4,6,20,14,25,29,26,28,21,13,16,15,24,27,22,12,3,7,17,8,9,30,23,10,2,31,18,11/E:(1,2)(5,6)(9,10)(11,12)(21,22)(29,30)/rA:32nCOCCCCCCCOOCCCCCCOCCCCOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s7;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21BrO6 |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1707 |
Area: | 700.528 |
Solvation: | -7.3425 |
Coulombic: | -51.6919 |
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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