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Chemical ID: 7040317
Chemical ID:
7040317
Name [?]:
[4-[3-(2,5-dimethoxyphenyl)-3-oxo-prop-1-enyl]phenyl] 2-bromobenzoate
SMILES [?]:
COc1ccc(c(c1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccccc3Br)OC
InChi [?]:
InChI=1/C24H19BrO5/c1-28-18-12-14-23(29-2)20(15-18)22(26)13-9-16-7-10-17(11-8-16)30-24(27)19-5-3-4-6-21(19)25/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,24,25,23,26,14,18,12,15,17,4,11,5,8,13,16,3,22,7,27,9,6,20,28,10,21,2,29,19/E:(7,8)(10,11)/rA:30nCOCCCCCCCOCCCCCCCCOCOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s6;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19BrO5 |
All Atoms: | 49 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1681 |
Area: | 660.331 |
Solvation: | -6.34016 |
Coulombic: | -42.8999 |
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: | 5.98 |
LogP (Chemaxon): | 5.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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