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Chemical ID: 6653462
Chemical ID:
6653462
Name [?]:
1,3-bis(3-benzyloxy-4-methoxy-phenyl)propan-1-one
SMILES [?]:
COc1ccc(cc1OCc2ccccc2)CCC(=O)c3ccc(c(c3)OCc4ccccc4)OC
InChi [?]:
InChI=1/C31H30O5/c1-33-28-17-14-23(19-30(28)35-21-24-9-5-3-6-10-24)13-16-27(32)26-15-18-29(34-2)31(20-26)36-22-25-11-7-4-8-12-25/h3-12,14-15,17-20H,13,16,21-22H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,14,32,13,15,31,33,12,16,30,34,17,5,22,18,4,23,7,26,10,28,6,11,29,21,19,3,24,8,25,20,2,35,9,27/E:(5,6)(7,8)(9,10)(11,12)/rA:36nCOCCCCCCOCCCCCCCCCCOCCCCCCOCCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s6;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;s28;s29;d30;s31;d32;d29s33;s24;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H30O5 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0121 |
Area: | 786.894 |
Solvation: | -9.66025 |
Coulombic: | -39.7074 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 482.567 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.1 |
LogP (Chemaxon): | 6.14 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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