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Chemical ID: 7467776
Chemical ID:
7467776
Name [?]:
(2,4-ditert-butylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILES [?]:
CC(C)(C)c1ccc(c(c1)C(C)(C)C)OC(=O)C=Cc2ccc(c(c2)OC)OC
InChi [?]:
InChI=1/C25H32O4/c1-24(2,3)18-11-13-20(19(16-18)25(4,5)6)29-23(26)14-10-17-9-12-21(27-7)22(15-17)28-8/h9-16H,1-8H3
InChi Info:
AuxInfo=1/0/N:1,3,4,12,13,14,29,27,21,19,6,22,7,18,25,10,20,5,9,8,23,24,16,2,11,17,28,26,15/E:(1,2,3)(4,5,6)/rA:29nCCCCCCCCCCCCCCOCOCCCCCCCCOCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;s11;s11;s8;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32O4 |
All Atoms: | 61 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6886 |
Area: | 637.629 |
Solvation: | -5.25213 |
Coulombic: | -36.3183 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 396.519 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.78 |
LogP (Chemaxon): | 6.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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