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Chemical ID: 5106201
Chemical ID:
5106201
Name [?]:
3-phenyl-1-[2,4,6-trimethyl-3-(3-phenylprop-2-enoyl)phenyl]-prop-2-en-1-one
SMILES [?]:
Cc1cc(c(c(c1C(=O)C=Cc2ccccc2)C)C(=O)C=Cc3ccccc3)C
InChi [?]:
InChI=1/C27H24O2/c1-19-18-20(2)27(25(29)17-15-23-12-8-5-9-13-23)21(3)26(19)24(28)16-14-22-10-6-4-7-11-22/h4-18H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,18,15,26,14,16,25,27,13,17,24,28,11,22,10,21,3,2,4,6,12,23,8,19,7,5,9,20/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(19,20)(22,23)(24,25)(26,27)(28,29)/rA:29nCCCCCCCCOCCCCCCCCCCOCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s6;s5;d19;s19;w21;s22;s23;d24;s25;d26;d23s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H24O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3678 |
Area: | 596.678 |
Solvation: | -3.5492 |
Coulombic: | -20.707 |
Bond Count [?]
All: | 31 |
Single: | 18 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 380.478 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.98 |
LogP (Chemaxon): | 7.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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