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Chemical ID: 4533805
Chemical ID:
4533805
Name [?]:
(4-phenylphenyl) 3,5-dimethoxybenzoate
SMILES [?]:
COc1cc(cc(c1)OC)C(=O)Oc2ccc(cc2)c3ccccc3
InChi [?]:
InChI=1/C21H18O4/c1-23-19-12-17(13-20(14-19)24-2)21(22)25-18-10-8-16(9-11-18)15-6-4-3-5-7-15/h3-14H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,23,22,24,21,25,16,18,15,19,4,6,8,20,17,5,14,3,7,11,12,2,9,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(19,20)(23,24)/rA:25nCOCCCCCCOCCOOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18O4 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.43196 |
Area: | 555.873 |
Solvation: | -4.46487 |
Coulombic: | -35.8342 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 334.365 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.29 |
LogP (Chemaxon): | 4.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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