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Chemical ID: 6416057
Chemical ID:
6416057
Name [?]:
[3-[(4-fluorobenzoyl)aminoiminomethyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate
SMILES [?]:
COc1ccc(cc1)C=CC(=O)Oc2cccc(c2)C=NNC(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C24H19FN2O4/c1-30-21-12-5-17(6-13-21)7-14-23(28)31-22-4-2-3-18(15-22)16-26-27-24(29)19-8-10-20(25)11-9-19/h2-16H,1H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,16,17,15,5,7,9,26,30,27,29,4,8,10,19,20,6,18,25,28,3,14,11,23,31,21,22,12,24,2,13/E:(5,6)(8,9)(10,11)(12,13)/rA:31nCOCCCCCCCCCOOCCCCCCCNNCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19FN2O4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.60122 |
Area: | 637.252 |
Solvation: | -6.33008 |
Coulombic: | -50.5783 |
Bond Count [?]
All: | 33 |
Single: | 20 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 418.417 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.84 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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