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Chemical ID: 5353885
Chemical ID:
5353885
Name [?]:
[2-(4-ethylphenyl)-2-oxo-ethyl] 4-(2-furylmethylene)-2,3-dihydro-1H-acridine-9-carboxylate
SMILES [?]:
CCc1ccc(cc1)C(=O)COC(=O)c2c3ccccc3nc4c2CCCC4=Cc5ccco5
InChi [?]:
InChI=1/C29H25NO4/c1-2-19-12-14-20(15-13-19)26(31)18-34-29(32)27-23-9-3-4-11-25(23)30-28-21(7-5-10-24(27)28)17-22-8-6-16-33-22/h3-4,6,8-9,11-17H,2,5,7,10,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,18,19,26,32,27,31,17,25,20,4,8,5,7,33,29,11,3,6,28,30,16,24,21,9,15,23,13,22,10,14,34,12/E:(12,13)(14,15)/rA:34nCCCCCCCCCOCOCOCCCCCCCNCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;d22;d15s23;s24;s25;s26;s23s27;w28;s29;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H25NO4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7789 |
Area: | 679.411 |
Solvation: | -5.20633 |
Coulombic: | -40.2843 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 451.513 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.68 |
LogP (Chemaxon): | 5.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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