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Chemical ID: 4403714
Chemical ID:
4403714
Name [?]:
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 2-methoxybenzoate
SMILES [?]:
COc1ccccc1C=CC(=O)c2cc(ccc2OC(=O)c3ccccc3OC)Br
InChi [?]:
InChI=1/C24H19BrO5/c1-28-21-9-5-3-7-16(21)11-13-20(26)19-15-17(25)12-14-23(19)30-24(27)18-8-4-6-10-22(18)29-2/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,6,24,5,25,7,23,4,26,9,16,10,17,14,8,15,22,13,11,3,27,18,20,30,12,21,2,28,19/rA:30nCOCCCCCCCCCOCCCCCCOCOCCCCCCOCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;w9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s27;s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19BrO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69731 |
Area: | 620.195 |
Solvation: | -5.80756 |
Coulombic: | -43.7814 |
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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