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Chemical ID: 5572801
Chemical ID:
5572801
Name [?]:
[4-(3-oxo-3-phenyl-prop-1-enyl)phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILES [?]:
COc1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=CC(=O)c3ccccc3
InChi [?]:
InChI=1/C25H20O4/c1-28-22-13-7-20(8-14-22)12-18-25(27)29-23-15-9-19(10-16-23)11-17-24(26)21-5-3-2-4-6-21/h2-18H,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,25,29,5,7,16,18,20,9,4,8,15,19,21,10,17,6,24,3,14,22,11,23,12,2,13/E:(3,4)(5,6)(7,8)(9,10)(13,14)(15,16)/rA:29nCOCCCCCCCCCOOCCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H20O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5505 |
Area: | 614.993 |
Solvation: | -4.82431 |
Coulombic: | -37.7145 |
Bond Count [?]
All: | 31 |
Single: | 18 |
Double: | 13 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 384.424 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.54 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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