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Chemical ID: 4517374
Chemical ID:
4517374
Name [?]:
[4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
SMILES [?]:
COc1cccc(c1)C(=O)Oc2ccc(cc2)OC(=O)c3cccc(c3)OC
InChi [?]:
InChI=1/C22H18O6/c1-25-19-7-3-5-15(13-19)21(23)27-17-9-11-18(12-10-17)28-22(24)16-6-4-8-20(14-16)26-2/h3-14H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,5,23,6,22,4,24,13,17,14,16,8,26,7,21,12,15,3,25,9,19,10,20,2,27,11,18/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:28nCOCCCCCCCOOCCCCCCOCOCCCCCCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4115 |
Area: | 618.053 |
Solvation: | -5.03985 |
Coulombic: | -54.7675 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 378.375 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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