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Chemical ID: 7291187
Chemical ID:
7291187
Name [?]:
1-[3-acetyl-2-[(2,5-dimethylphenyl)methoxy]-5-methyl-phenyl]ethanone
SMILES [?]:
Cc1ccc(c(c1)COc2c(cc(cc2C(=O)C)C)C(=O)C)C
InChi [?]:
InChI=1/C20H22O3/c1-12-6-7-14(3)17(8-12)11-23-20-18(15(4)21)9-13(2)10-19(20)16(5)22/h6-10H,11H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,19,23,18,22,3,4,7,14,12,8,2,13,5,16,20,6,15,11,10,17,21,9/E:(4,5)(9,10)(15,16)(18,19)(21,22)/rA:23nCCCCCCCCOCCCCCCCOCCCOCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;s16;s13;s11;d20;s20;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22O3 |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.51592 |
Area: | 516.616 |
Solvation: | -5.39948 |
Coulombic: | -21.0565 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 310.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.64 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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