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Chemical ID: 7040318
Chemical ID:
7040318
Name [?]:
[4-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 3-methoxybenzoate
SMILES [?]:
COc1cccc(c1)C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C24H19BrO5/c1-28-20-5-3-4-18(15-20)24(27)30-22-13-7-16(14-23(22)29-2)6-12-21(26)17-8-10-19(25)11-9-17/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,5,6,4,20,14,25,29,26,28,21,13,16,8,15,24,7,27,3,22,12,17,9,30,23,10,2,18,11/E:(8,9)(10,11)/rA:30nCOCCCCCCCOOCCCCCCOCCCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19BrO5 |
All Atoms: | 49 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4255 |
Area: | 672.968 |
Solvation: | -5.39868 |
Coulombic: | -45.521 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.309 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.71 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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