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Chemical ID: 4401299
Chemical ID:
4401299
Name [?]:
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxy-phenyl] 2-methylbenzoate
SMILES [?]:
Cc1ccccc1C(=O)Oc2cc(ccc2C(=O)C=Cc3ccccc3F)OC
InChi [?]:
InChI=1/C24H19FO4/c1-16-7-3-5-9-19(16)24(27)29-23-15-18(28-2)12-13-20(23)22(26)14-11-17-8-4-6-10-21(17)25/h3-15H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,4,23,5,24,3,22,6,25,20,14,15,19,12,2,21,13,7,16,26,17,11,8,27,18,9,28,10/rA:29nCCCCCCCCOOCCCCCCCOCCCCCCCCFOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;d17;s17;w19;s20;s21;d22;s23;d24;d21s25;s26;s13;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.40465 |
Area: | 573.538 |
Solvation: | -4.9338 |
Coulombic: | -41.4182 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 390.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.86 |
LogP (Chemaxon): | 5.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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