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Chemical ID: 4826334
Chemical ID:
4826334
Name [?]:
[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-fluoro-phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2C(=O)C=Cc3ccc(c(c3)OC)OC)F
InChi [?]:
InChI=1/C25H21FO6/c1-29-19-9-6-17(7-10-19)25(28)32-22-13-8-18(26)15-20(22)21(27)11-4-16-5-12-23(30-2)24(14-16)31-3/h4-15H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,31,29,21,23,5,7,14,4,8,20,24,13,27,16,22,6,15,3,17,18,12,25,26,9,32,19,10,2,30,28,11/E:(6,7)(9,10)/rA:32nCOCCCCCCCOOCCCCCCCOCCCCCCCCOCOCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;w20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21FO6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.90488 |
Area: | 616.44 |
Solvation: | -8.50612 |
Coulombic: | -52.6799 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 436.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.99 |
LogP (Chemaxon): | 4.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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